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

• ChemBase编号: 473479
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(cc(c1)OC)OC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COc1cc(cc(c1)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN2O3/c1-29-20-10-17(11-21(13-20)30-2)22-12-18-15-26(14-16-5-3-6-19(25)9-16)23(28)24(18)7-4-8-27(22)24/h3,5-6,9-11,13,18,22H,4,7-8,12,14-15H2,1-2H3/t18-,22-,24-/m0/s1
• InChIKey: LFHGHLVYMWZJIP-OEOAZWSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1364194
• LogD (pH = 7.4): 2.9082947
• Log P: 3.693915
• 摩尔折射率: 117.1471 cm^3
• 极化性: 45.780643 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3