(5S,9aS,9bS)-5-(6-methoxy-2H-chromen-3-yl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 621067
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: C1(=O)[C@@]23N([C@H](C4=Cc5c(OC4)ccc(c5)OC)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1cccc(c1)OC
• InChI: InChI=1S/C26H28N2O4/c1-30-21-6-3-5-20(14-21)27-15-19-13-23(28-10-4-9-26(19,28)25(27)29)18-11-17-12-22(31-2)7-8-24(17)32-16-18/h3,5-8,11-12,14,19,23H,4,9-10,13,15-16H2,1-2H3/t19-,23-,26-/m0/s1
• InChIKey: CUIXMALJMCEFNR-CZZAQMAHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(6-methoxy-2H-chromen-3-yl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(6-methoxy-2H-chromen-3-yl)-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(6-methoxy-2H-chromen-3-yl)-2-(3-methoxyphenyl)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): 0.5632383
• LogD (pH = 7.4): 2.3171988
• Log P: 2.956767
• 摩尔折射率: 122.0845 cm^3
• 极化性: 47.371056 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.53
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2