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

• ChemBase编号: 721391
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OCC)CO)Cc1c(C)cccc1)CCC2
• Canonical SMILES: CCOc1ccc(cc1CO)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C26H32N2O3/c1-3-31-24-10-9-19(13-21(24)17-29)23-14-22-16-27(15-20-8-5-4-7-18(20)2)25(30)26(22)11-6-12-28(23)26/h4-5,7-10,13,22-23,29H,3,6,11-12,14-17H2,1-2H3/t22-,23-,26-/m0/s1
• InChIKey: DBEISLJALRSBCB-FXSPECFOSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-[(2-methylphenyl)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-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(2-methylbenzyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5893554
• LogD (pH = 7.4): 2.3577228
• Log P: 3.350421
• 摩尔折射率: 122.4848 cm^3
• 极化性: 47.461433 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4