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

• ChemBase编号: 383149
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c(OC)ccc1)OC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN2O3/c1-29-21-9-4-8-19(22(21)30-2)20-13-17-15-26(14-16-6-3-7-18(25)12-16)23(28)24(17)10-5-11-27(20)24/h3-4,6-9,12,17,20H,5,10-11,13-15H2,1-2H3/t17-,20-,24-/m0/s1
• InChIKey: XTRQHCPBISGDOV-REIDKSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 45.782368 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2367774
• LogD (pH = 7.4): 2.999747
• Log P: 3.693915
• 摩尔折射率: 117.1471 cm^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.83