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

• ChemBase编号: 456998
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(cc1)OC)OC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccc(c(c1)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C25H30N2O4/c1-29-19-9-10-20(23(14-19)31-3)21-13-18-16-26(15-17-7-4-5-8-22(17)30-2)24(28)25(18)11-6-12-27(21)25/h4-5,7-10,14,18,21H,6,11-13,15-16H2,1-3H3/t18-,21-,25-/m0/s1
• InChIKey: HWJUQWVCXZFCDW-HMHJJOSWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2,4-dimethoxyphenyl)-2-(2-methoxybenzyl)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): 0.5280853
• LogD (pH = 7.4): 2.2837236
• Log P: 2.932199
• 摩尔折射率: 118.8055 cm^3
• 极化性: 46.432842 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.0
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3