213381-05-6 (Posaconazole Diastereoisomer 2 (R,S,R,R),4-[4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3R)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one)

CAS号:
213381-05-6
中文名称:
Posaconazole Diastereoisomer 2 (R,S,R,R)
英文名称:
4-[4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3R)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
分子式:
C37H42F2N8O4
分子量:
700.777394771576

Posaconazole Diastereoisomer 2 (R,S,R,R)(213381-05-6)名称与标识符

名称

中文别名:
1,4-脱水-2,3,5-三脱氧-4-C-(2,4-二氟苯基)-2-[[4-[4-[4-[1-[(1R,2R)-1-乙基-2-羟基丙基]-1,5-二氢-5-氧代-4H-1,2,4-三唑-4-基]苯基]-1-哌嗪基]苯氧基]甲基]-5-(1H-1,2,4-三唑-1-基)-D-赤式-戊糖醇;(3S,5R,2R,3R)-泊沙康唑;泊沙康唑非对映异构体2;泊沙康唑非对映异构体2(R,S,R,R);泊沙康唑杂质05;4-[4-[4-[4-[[(3S,5R)-5-(2,4-二氟苯基)四氢-5-(1H-1,2,4-三唑-1-基甲基)-3-呋喃基]甲氧基]苯基]-1-哌嗪基]苯基]-2-[(1R,2R)-1-乙基-2-羟丙基]-2,4-二氢-3H-1,2,4- 三唑-3-酮;11(3S,5R,2R,3R)-泊沙康唑;泊沙康唑杂质D2;
英文别名:
Posaconazole Diastereoisomer 2 (R,S,R,R);A900331;4-(4-(4-(4-(((3S,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2R,3R)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one;4-[4-[4-[4-[[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]p;Posaconazole DiastereoisoMer 2;(3S,5R,2R,3R)-posaconazole;Posacozole Diastereoisomer 2 (R,S,R,R);D-erythro-Pentitol, 1,4-anhydro-2,3,5-trideoxy-4-C-(2,4-difluorophenyl)-2-[[4-[4-[4-[1-[(1R,2R)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-5-(1H-1,2,4-triazol-1-yl)-;Posaconazole Impurity(S,R,R,R);Posaconazole DiastereoisoMer 2 ISO 9001:2015 REACH;

标识符

InChIKey:
RAGOYPUPXAKGKH-AIHSQKKJSA-N
Inchi:
1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37+/m1/s1
SMILES:
FC1C=C(C=CC=1[C@@]1(CN2C=NC=N2)C[C@@H](COC2C=CC(=CC=2)N2CCN(C3C=CC(=CC=3)N3C=NN(C3=O)[C@H](CC)[C@@H](C)O)CC2)CO1)F

Posaconazole Diastereoisomer 2 (R,S,R,R)(213381-05-6)物化性质

实验特性

  • 沸点 : 850.7±75.0 °C at 760 mmHg
  • 熔点 : NA
  • 蒸气压 : 0.0±0.3 mmHg at 25°C
  • 闪点 : 468.3±37.1 °C
  • 溶解度 : Insuluble (3.1E-4 g/L) (25 ºC),
  • 密度 : 1.36±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 700.32970817 g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 12
  • 同位素质量 : 700.32970817 g/mol
  • 重原子数量 : 51
  • 复杂度 : 1170
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 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) : 4.6
  • 拓扑分子极性表面积 : 112
  • 分子量 : 700.8

Posaconazole Diastereoisomer 2 (R,S,R,R)(213381-05-6)安全信息

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Posaconazole Diastereoisomer 2 (R,S,R,R)(213381-05-6)参考资料

Reaxys RN: