106114-42-5 ((1,3,8-Triazaspiro[4.5]decan-4-one,3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-)

快速询单

结构式：

1,3,8-Triazaspiro[4.5]decan-4-one,3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-MOL文件

CAS号：

106114-42-5

英文名称：

1,3,8-Triazaspiro[4.5]decan-4-one,3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-

分子式：

C₂₅H₂₉F₂N₃O₂

分子量：

441.513473272324

1,3,8-Triazaspiro[4.5]decan-4-one,3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-(106114-42-5)名称与标识符

名称

英文别名：

1,3,8-Triazaspiro[4.5]decan-4-one,3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-;3-N-(2-fluoroethyl)spiperone;1,3,8-Triazaspiro(4.5)decan-4-one, 3-(2-fluoroethyl)-8-(4-(4-fluorophenyl)-4-oxobutyl)-1-phenyl-;2-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one;3-(2'-Fluoroethyl)spiperone;AC1L2V66;FESP;Fluoroethyl-spiperone;FESP, Fluoroethylspiperone;3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;3-(2-FLUOROETHYL)-8-(4-(4-FLUOROPHENYL)-4-OXOBUTYL)-1-PHENYL-1,3,8-TRIAZASPIRO(4.5)DECAN-4-ONE;FBL40PW9PY;UNII-FBL40PW9PY;18F-FESP;106114-42-5;FLUOROETHYL SPIPERONE;DTXSID80147523;

标识符

InChIKey：

MNARAEXGMVEFDO-UHFFFAOYSA-N

Inchi：

1S/C25H29F2N3O2/c26-14-18-29-19-30(22-5-2-1-3-6-22)25(24(29)32)12-16-28(17-13-25)15-4-7-23(31)20-8-10-21(27)11-9-20/h1-3,5-6,8-11H,4,7,12-19H2

SMILES：

FCCN1CN(C2C=CC=CC=2)C2(C1=O)CCN(CCCC(C1C=CC(=CC=1)F)=O)CC2

1,3,8-Triazaspiro[4.5]decan-4-one,3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-(106114-42-5)物化性质

实验特性

LogP : 3.83980
PSA : 43.86
折射率 : 1.605
沸点 : 631.9°Cat760mmHg
闪点 : 336°C
密度 : 1.27

计算特性

精确分子量 : 441.22297
氢键供体数量 : 0
氢键受体数量 : 6
可旋转化学键数量 : 8
同位素质量 : 441.223
重原子数量 : 32
复杂度 : 639
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） : 3.6
拓扑分子极性表面积 : 43.9Å²

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