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

• ChemBase编号: 833657
• 分子式: C23H25ClN2O2
• 平均质量: 396.9098
• 单一同位素质量: 396.16045573
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(OC)ccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H25ClN2O2/c1-28-20-8-3-6-17(12-20)21-13-18-15-25(14-16-5-2-7-19(24)11-16)22(27)23(18)9-4-10-26(21)23/h2-3,5-8,11-12,18,21H,4,9-10,13-15H2,1H3/t18-,21-,23-/m0/s1
• InChIKey: LMHIFMJFHMHCCR-HARLFGEKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(3-methoxyphenyl)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): 0.9682707
• LogD (pH = 7.4): 2.717827
• Log P: 3.851586
• 摩尔折射率: 110.6839 cm^3
• 极化性: 43.258587 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3