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

• ChemBase编号: 536050
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1cc(OC)ccc1)c1ccc(cc1)OC)CCC3
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1cccc(c1)OC
• InChI: InChI=1S/C23H26N2O3/c1-27-19-9-7-16(8-10-19)21-13-17-15-24(18-5-3-6-20(14-18)28-2)22(26)23(17)11-4-12-25(21)23/h3,5-10,14,17,21H,4,11-13,15H2,1-2H3/t17-,21-,23-/m0/s1
• InChIKey: APHPLXBGDCNRMZ-HYVJGQCMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(4-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(4-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxyphenyl)-5-(4-methoxyphenyl)hexahydro-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): 0.28277737
• LogD (pH = 7.4): 2.052942
• Log P: 3.0233555
• 摩尔折射率: 107.5073 cm^3
• 极化性: 42.063896 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2