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

• ChemBase编号: 375409
• 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](c4c(c(OC)ccc4)OC)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1OC)OC
• InChI: InChI=1S/C24H28N2O4/c1-28-18-8-4-7-17(14-18)25-15-16-13-20(26-12-6-11-24(16,26)23(25)27)19-9-5-10-21(29-2)22(19)30-3/h4-5,7-10,14,16,20H,6,11-13,15H2,1-3H3/t16-,20-,24-/m0/s1
• InChIKey: NJONVCYWAWSSHV-YFBXQHAESA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2,3-dimethoxyphenyl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2,3-dimethoxyphenyl)-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2,3-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): 0.58212036
• LogD (pH = 7.4): 2.31445
• Log P: 2.8656843
• 摩尔折射率: 113.9705 cm^3
• 极化性: 44.583836 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: -3.12
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2