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

• ChemBase编号: 765787
• 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]1c1n(ccc1)c1cnccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1cccnc1
• InChI: InChI=1S/C25H25ClN4O/c26-20-6-1-5-18(13-20)16-28-17-19-14-23(30-12-4-9-25(19,30)24(28)31)22-8-3-11-29(22)21-7-2-10-27-15-21/h1-3,5-8,10-11,13,15,19,23H,4,9,12,14,16-17H2/t19-,23-,25-/m0/s1
• InChIKey: FNWFEIKJROTDLD-QXWFJRNPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[1-(pyridin-3-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-[1-(3-pyridinyl)-1H-pyrrol-2-yl]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): 0.67966706
• LogD (pH = 7.4): 2.625224
• Log P: 3.6731048
• 摩尔折射率: 131.6937 cm^3
• 极化性: 47.828995 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: 4.12
• LOG S: -4.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4