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

• ChemBase编号: 538110
• 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](C[C@H]2CN1c1cc(OC)ccc1)c1cc(c(cc1)OC)OC)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H28N2O4/c1-28-19-7-4-6-18(14-19)25-15-17-13-20(26-11-5-10-24(17,26)23(25)27)16-8-9-21(29-2)22(12-16)30-3/h4,6-9,12,14,17,20H,5,10-11,13,15H2,1-3H3/t17-,20-,24-/m0/s1
• InChIKey: ZVPLYRIOCTWLAC-REIDKSKDSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3,4-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): 0.4493631
• LogD (pH = 7.4): 2.2068481
• Log P: 2.8656843
• 摩尔折射率: 113.9705 cm^3
• 极化性: 44.583576 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: 3.88
• LOG S: -2.78
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2