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

• ChemBase编号: 457466
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OCC)CO)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: CCOc1ccc(cc1CO)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C26H32N2O4/c1-3-32-24-10-9-18(13-20(24)17-29)22-14-21-16-27(15-19-7-4-5-8-23(19)31-2)25(30)26(21)11-6-12-28(22)26/h4-5,7-10,13,21-22,29H,3,6,11-12,14-17H2,1-2H3/t21-,22-,26-/m0/s1
• InChIKey: HSZWWQNVEAZJJD-MCEYFSPLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.010612472
• LogD (pH = 7.4): 1.7843987
• Log P: 2.6793284
• 摩尔折射率: 123.9068 cm^3
• 极化性: 48.211334 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.87
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4