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

• ChemBase编号: 587565
• 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(c(OC)ccc1)OC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H30N2O4/c1-29-21-10-5-4-8-17(21)15-26-16-18-14-20(27-13-7-12-25(18,27)24(26)28)19-9-6-11-22(30-2)23(19)31-3/h4-6,8-11,18,20H,7,12-16H2,1-3H3/t18-,20-,25-/m0/s1
• InChIKey: PNKQACKPLDHFOE-KHOMTPLRSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2,3-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): 0.52341187
• LogD (pH = 7.4): 2.2797682
• Log P: 2.932199
• 摩尔折射率: 118.8055 cm^3
• 极化性: 46.434383 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: 3.24
• LOG S: -3.13
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3