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

• ChemBase编号: 705876
• 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]1c1c(C)cccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1C
• InChI: InChI=1S/C23H25ClN2O/c1-16-6-2-3-9-20(16)21-13-18-15-25(14-17-7-4-8-19(24)12-17)22(27)23(18)10-5-11-26(21)23/h2-4,6-9,12,18,21H,5,10-11,13-15H2,1H3/t18-,21-,23-/m0/s1
• InChIKey: WPQXWJGOIBVHAZ-HARLFGEKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2-methylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2-methylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(2-methylphenyl)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): 1.2348003
• LogD (pH = 7.4): 2.7259433
• Log P: 4.522679
• 摩尔折射率: 109.2619 cm^3
• 极化性: 42.509346 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: -4.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3