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

• ChemBase编号: 505991
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)O)OC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C24H28N2O4/c1-29-21-7-4-3-6-17(21)14-25-15-18-13-19(16-8-9-20(27)22(12-16)30-2)26-11-5-10-24(18,26)23(25)28/h3-4,6-9,12,18-19,27H,5,10-11,13-15H2,1-2H3/t18-,19-,24-/m0/s1
• InChIKey: CIPVHLVHRGENNT-JXQFQVJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.93246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23265217
• LogD (pH = 7.4): 2.0029347
• Log P: 2.6854239
• 摩尔折射率: 114.3232 cm^3
• 极化性: 44.52173 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: 2.77
• LOG S: -3.32
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3