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

• ChemBase编号: 825262
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(ccc(c1)OC)OC)C)CCC2
• Canonical SMILES: COc1ccc(cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C)OC
• InChI: InChI=1S/C18H24N2O3/c1-19-11-12-9-15(20-8-4-7-18(12,20)17(19)21)14-10-13(22-2)5-6-16(14)23-3/h5-6,10,12,15H,4,7-9,11H2,1-3H3/t12-,15-,18-/m0/s1
• InChIKey: CKNUWTXDBDCFDO-QITLCBANSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1364379
• LogD (pH = 7.4): 0.63131064
• Log P: 1.3653971
• 摩尔折射率: 87.7297 cm^3
• 极化性: 34.32636 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -0.96
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 1