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

• ChemBase编号: 410956
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)OCC)Cc1c(C)cccc1)CCC2
• Canonical SMILES: CCOc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C25H30N2O2/c1-3-29-22-11-9-19(10-12-22)23-15-21-17-26(16-20-8-5-4-7-18(20)2)24(28)25(21)13-6-14-27(23)25/h4-5,7-12,21,23H,3,6,13-17H2,1-2H3/t21-,23-,25-/m0/s1
• InChIKey: ICDCSARZGZBSCJ-RSEQLOHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.161659
• LogD (pH = 7.4): 2.89217
• Log P: 4.1177707
• 摩尔折射率: 115.6689 cm^3
• 极化性: 45.01819 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3