(5S,9aS,9bS)-5-(5-chloro-2,3-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 490331
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c(cc(c1)Cl)OC)OC)Cc1cnccc1)CCC2
• Canonical SMILES: COc1c(OC)cc(cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1)Cl
• InChI: InChI=1S/C23H26ClN3O3/c1-29-20-11-17(24)10-18(21(20)30-2)19-9-16-14-26(13-15-5-3-7-25-12-15)22(28)23(16)6-4-8-27(19)23/h3,5,7,10-12,16,19H,4,6,8-9,13-14H2,1-2H3/t16-,19-,23-/m0/s1
• InChIKey: HJNIFFSXHRAOPF-NVVBAYIOSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-chloro-2,3-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-chloro-2,3-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-chloro-2,3-dimethoxyphenyl)-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7774901
• LogD (pH = 7.4): 2.2815773
• Log P: 2.4762425
• 摩尔折射率: 114.9902 cm^3
• 极化性: 44.895252 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.97
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3