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

• ChemBase编号: 703278
• 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]1c1cc(cc(c1)OC)OC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1cc(OC)cc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C25H30N2O4/c1-29-20-11-18(12-21(14-20)30-2)22-13-19-16-26(15-17-7-4-5-8-23(17)31-3)24(28)25(19)9-6-10-27(22)25/h4-5,7-8,11-12,14,19,22H,6,9-10,13,15-16H2,1-3H3/t19-,22-,25-/m0/s1
• InChIKey: XOEAGYSESQZROO-JTJYXVOQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3,5-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3,5-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3,5-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): 0.42182562
• LogD (pH = 7.4): 2.1903398
• Log P: 2.932199
• 摩尔折射率: 118.8055 cm^3
• 极化性: 46.432644 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: -3.04
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3