(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[4-(1H-pyrazol-1-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 686127
• 分子式: C25H25ClN4O
• 平均质量: 432.9452
• 单一同位素质量: 432.17168912
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(n3nccc3)cc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H25ClN4O/c26-21-5-1-4-18(14-21)16-28-17-20-15-23(29-12-2-10-25(20,29)24(28)31)19-6-8-22(9-7-19)30-13-3-11-27-30/h1,3-9,11,13-14,20,23H,2,10,12,15-17H2/t20-,23-,25-/m0/s1
• InChIKey: OJLRBUZSTHITIC-OPHFCASCSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[4-(1H-pyrazol-1-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[4-(pyrazol-1-yl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-[4-(1H-pyrazol-1-yl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9410393
• LogD (pH = 7.4): 2.5735595
• Log P: 4.095076
• 摩尔折射率: 122.5824 cm^3
• 极化性: 47.819675 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4