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

• ChemBase编号: 678175
• 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]1c1cc(OCC)ccc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: CCOc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C25H30N2O2/c1-3-29-22-11-6-10-19(14-22)23-15-21-17-26(16-20-9-5-4-8-18(20)2)24(28)25(21)12-7-13-27(23)25/h4-6,8-11,14,21,23H,3,7,12-13,15-17H2,1-2H3/t21-,23-,25-/m0/s1
• InChIKey: JDQQEWBUQMZVGG-RSEQLOHWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3-ethoxyphenyl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3-ethoxyphenyl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3-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): 1.192433
• LogD (pH = 7.4): 2.9318223
• Log P: 4.1177707
• 摩尔折射率: 115.6689 cm^3
• 极化性: 45.018227 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: -3.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3