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

• ChemBase编号: 535797
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(c(c1)OC)O)Cl)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1cc(c(cc1O)Cl)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C24H27ClN2O4/c1-30-21-7-4-3-6-15(21)13-26-14-16-10-19(27-9-5-8-24(16,27)23(26)29)17-11-22(31-2)20(28)12-18(17)25/h3-4,6-7,11-12,16,19,28H,5,8-10,13-14H2,1-2H3/t16-,19-,24-/m0/s1
• InChIKey: UTSIGMROCORMLA-UXSWERMXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-chloro-4-hydroxy-5-methoxyphenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-chloro-4-hydroxy-5-methoxyphenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-chloro-4-hydroxy-5-methoxyphenyl)-2-(2-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 9.169874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6164504
• LogD (pH = 7.4): 3.1400115
• Log P: 3.2865827
• 摩尔折射率: 119.128 cm^3
• 极化性: 46.404724 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 3.7
• LOG S: -3.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3