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

• ChemBase编号: 735981
• 分子式: C23H25ClN2O
• 平均质量: 380.9104
• 单一同位素质量: 380.16554111
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)Cl)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Clc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C23H25ClN2O/c1-16-5-2-3-6-18(16)14-25-15-19-13-21(17-7-9-20(24)10-8-17)26-12-4-11-23(19,26)22(25)27/h2-3,5-10,19,21H,4,11-15H2,1H3/t19-,21-,23-/m0/s1
• InChIKey: RFKVAWXGJIUVDB-RRPUWOKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0587394
• LogD (pH = 7.4): 3.8225195
• Log P: 4.522679
• 摩尔折射率: 109.2619 cm^3
• 极化性: 42.508713 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3