915087-27-3 (4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide,Depyridinyl Phenyl Apalutamide)

结构式：

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamideMOL文件

CAS号：

915087-27-3

中文名称：

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide

英文名称：

Depyridinyl Phenyl Apalutamide

分子式：

C₂₂H₁₆F₄N₄O₂S

分子量：

476.446657180786

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)名称与标识符

名称

中文别名：

N-甲基-4-[7-(4-氰基-3-三氟甲基苯基)-8-氧代-6-硫酮-5,7-二氮杂螺[3.4]辛烷-5-基]-2-氟苯甲酰胺;

英文别名：

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;AGN-PC-00IQXK;CHEMBL1082410;RD 162;PB21237;4-[7-(4-CYANO-3-TRIFLUOROMETHYL-PHENYL)-8-OXO-6-THIOXO-5,7-DIAZA-SPIRO[3.4]OCT-5-YL]-2-FLUORO-N-METHYL-BENZAMIDE;4-[7-[4-Cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-thioxo-5,7-diazaspiro[3.4]oct-5-yl]-2-fluoro-N-methylbenzamide (ACI);N-Methyl-4-[7-(4-cyano-3-trifluoromethylphenyl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide;4-[7-[4-Cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-thioxo-5,7-diazaspiro[3.4]oct-5-yl]-2-fluoro-N-methylbenzamide;BCP27723;RD162;RD-162;RD162;AKOS027338696;CS-0034409;DTXSID301337376;NCGC00263137-01;915087-27-3;Benzamide, 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-thioxo-5,7-diazaspiro[3.4]oct-5-yl]-2-fluoro-N-methyl-;N-methyl-4-[7-(4-cyano-3-trifluoromethylphenyl)-8-oxo-6-thioxo-5,7-diaza-spiro[3.4]oct-5-yl]-2-fluorobenzamide;RD-162;TS-08197;HY-111145;SCHEMBL547156;DA-57363;5ZE6THH5VF;SMR004701383;NCGC00263137-02;Depyridinyl Phenyl Apalutamide;MLS006010318;

标识符

MDL：

MFCD17392574

InChIKey：

JPQFGMYHKSKKGW-UHFFFAOYSA-N

Inchi：

1S/C22H16F4N4O2S/c1-28-18(31)15-6-5-14(10-17(15)23)30-20(33)29(19(32)21(30)7-2-8-21)13-4-3-12(11-27)16(9-13)22(24,25)26/h3-6,9-10H,2,7-8H2,1H3,(H,28,31)

SMILES：

N#CC1C(C(F)(F)F)=CC(N2C(=S)N(C3C=C(F)C(C(NC)=O)=CC=3)C3(CCC3)C2=O)=CC=1

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)物化性质

实验特性

密度 : 1.55

计算特性

精确分子量 : 476.09300959g/mol
氢键供体数量 : 1
氢键受体数量 : 6
可旋转化学键数量 : 5
同位素质量 : 476.09300959g/mol
重原子数量 : 33
复杂度 : 883
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 3.7
拓扑分子极性表面积 : 109Å²

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)安全信息

储存条件： (BD448290)

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)推荐厂家更多厂家(5)

公司名称	手机号/电话	联系人	QQ	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
上海绩祥生物科技有限公司	13093077543	陆经理	3985448220	询单
北京索莱宝科技有限公司	18101056239 010-50973130	龚思雨	3193328036	询单
上海源溪生物科技有限公司	13564518121	李经理	1724405207	询单

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)合成路线

合成路线：1 步

915087-26-2

143782-23-4

_57%

915087-27-3

反应条件：

1.1 Solvents: Dimethylformamide ; 16 h, 80 °C
1.2 Reagents: Hydrochloric acid Solvents: Methanol , Water ; 3 h, reflux; reflux → 21 °C

参考文献：

Structure-Activity Relationship for Thiohydantoin Androgen Receptor Antagonists for Castration-Resistant Prostate Cancer (CRPC)

Jung, Michael E.; et al, Journal of Medicinal Chemistry, 2010, 53(7), 2779-2796

合成路线：2 步

反应条件：

1.1 Solvents: Acetic acid , Water ; 24 h, 80 °C
2.1 Solvents: Dimethylformamide ; 16 h, 80 °C
2.2 Reagents: Hydrochloric acid Solvents: Methanol , Water ; 3 h, reflux; reflux → 21 °C

参考文献：

Structure-Activity Relationship for Thiohydantoin Androgen Receptor Antagonists for Castration-Resistant Prostate Cancer (CRPC)

Jung, Michael E.; et al, Journal of Medicinal Chemistry, 2010, 53(7), 2779-2796

合成路线：2 步

654-70-6

463-71-8

915087-27-3

反应条件：

1.1 Solvents: Water ; 15 min, 21 °C; 1 h, 21 °C
2.1 Solvents: Dimethylformamide ; 16 h, 80 °C
2.2 Reagents: Hydrochloric acid Solvents: Methanol , Water ; 3 h, reflux; reflux → 21 °C

参考文献：

Structure-Activity Relationship for Thiohydantoin Androgen Receptor Antagonists for Castration-Resistant Prostate Cancer (CRPC)

Jung, Michael E.; et al, Journal of Medicinal Chemistry, 2010, 53(7), 2779-2796

合成路线：3 步

915087-24-0

915087-27-3

反应条件：

1.1 Reagents: Acetic acid , Iron Solvents: Ethyl acetate ; 1 h, reflux
2.1 Solvents: Acetic acid , Water ; 24 h, 80 °C
3.1 Solvents: Dimethylformamide ; 16 h, 80 °C
3.2 Reagents: Hydrochloric acid Solvents: Methanol , Water ; 3 h, reflux; reflux → 21 °C

参考文献：

Structure-Activity Relationship for Thiohydantoin Androgen Receptor Antagonists for Castration-Resistant Prostate Cancer (CRPC)

Jung, Michael E.; et al, Journal of Medicinal Chemistry, 2010, 53(7), 2779-2796

合成路线：4 步

403-24-7

74-89-5

915087-27-3

反应条件：

1.1 Reagents: Thionyl chloride Solvents: Dimethylformamide ; -5 °C; 1 h, -5 °C
1.2 1 h, -5 °C
2.1 Reagents: Acetic acid , Iron Solvents: Ethyl acetate ; 1 h, reflux
3.1 Solvents: Acetic acid , Water ; 24 h, 80 °C
4.1 Solvents: Dimethylformamide ; 16 h, 80 °C
4.2 Reagents: Hydrochloric acid Solvents: Methanol , Water ; 3 h, reflux; reflux → 21 °C

参考文献：

Structure-Activity Relationship for Thiohydantoin Androgen Receptor Antagonists for Castration-Resistant Prostate Cancer (CRPC)

Jung, Michael E.; et al, Journal of Medicinal Chemistry, 2010, 53(7), 2779-2796

合成路线：5 步

1427-07-2

915087-27-3

反应条件：

1.1 Reagents: Chromium trioxide , Periodic acid Solvents: Acetonitrile ; 1 h, rt
2.1 Reagents: Thionyl chloride Solvents: Dimethylformamide ; -5 °C; 1 h, -5 °C
2.2 1 h, -5 °C
3.1 Reagents: Acetic acid , Iron Solvents: Ethyl acetate ; 1 h, reflux
4.1 Solvents: Acetic acid , Water ; 24 h, 80 °C
5.1 Solvents: Dimethylformamide ; 16 h, 80 °C
5.2 Reagents: Hydrochloric acid Solvents: Methanol , Water ; 3 h, reflux; reflux → 21 °C

参考文献：

Structure-Activity Relationship for Thiohydantoin Androgen Receptor Antagonists for Castration-Resistant Prostate Cancer (CRPC)

Jung, Michael E.; et al, Journal of Medicinal Chemistry, 2010, 53(7), 2779-2796

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)相关文献

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R. Elancheran,V. L. Maruthanila,M. Ramanathan,S. Kabilan,R. Devi,A. Kunnumakara,Jibon Kotoky Med. Chem. Commun. 2015 6 746

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960化工网为您提供4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide专业化合物百科信息，包括中文名，英文名，分子式，分子量，以及该化合物的CasNo.915087-27-3,相关理化性质;并提供了优质生产厂家信息包括厂家名称和联系方式等。 WAP版:915087-27-3 国际站:915087-27-3

915087-27-3 (4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide,Depyridinyl Phenyl Apalutamide)

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)名称与标识符

名称

标识符

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)物化性质

实验特性

计算特性

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)安全信息

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)推荐厂家 更多厂家(5)

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)合成路线

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)相关文献

目录

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide(915087-27-3)推荐厂家更多厂家(5)