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

• ChemBase编号: 349745
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C1(=O)[C@@]23N([C@H](c4cc(cc(c4)OC)OC)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cc(OC)cc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O4/c1-28-19-7-4-6-18(13-19)25-15-17-12-22(26-9-5-8-24(17,26)23(25)27)16-10-20(29-2)14-21(11-16)30-3/h4,6-7,10-11,13-14,17,22H,5,8-9,12,15H2,1-3H3/t17-,22-,24-/m0/s1
• InChIKey: XFEZRRZMDPHHNK-OWSXEPHWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3,5-dimethoxyphenyl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3,5-dimethoxyphenyl)-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3,5-dimethoxyphenyl)-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): 0.47754315
• LogD (pH = 7.4): 2.2306223
• Log P: 2.8656843
• 摩尔折射率: 113.9705 cm^3
• 极化性: 44.5821 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.03
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2