(5S,9aS,9bS)-5-[4-(dimethylamino)phenyl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 385865
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(N(C)C)cc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H31N3O/c1-26(2)22-11-9-20(10-12-22)23-17-21-18-27(16-13-19-7-4-3-5-8-19)24(29)25(21)14-6-15-28(23)25/h3-5,7-12,21,23H,6,13-18H2,1-2H3/t21-,23-,25-/m0/s1
• InChIKey: VVRDMFUPIGVGMO-RSEQLOHWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(dimethylamino)phenyl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(dimethylamino)phenyl]-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(dimethylamino)phenyl]-2-(2-phenylethyl)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): 0.5581328
• LogD (pH = 7.4): 2.1348586
• Log P: 3.8019178
• 摩尔折射率: 118.5995 cm^3
• 极化性: 45.572975 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4