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

• ChemBase编号: 480377
• 分子式: C25H29ClN2O3
• 平均质量: 440.96236
• 单一同位素质量: 440.18667048
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c(c(cc1)OC)C)OC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COc1c(ccc(c1C)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H29ClN2O3/c1-16-22(30-2)9-8-20(23(16)31-3)21-13-18-15-27(14-17-6-4-7-19(26)12-17)24(29)25(18)10-5-11-28(21)25/h4,6-9,12,18,21H,5,10-11,13-15H2,1-3H3/t18-,21-,25-/m0/s1
• InChIKey: OMGOFUNUEXVBAN-HMHJJOSWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2,4-dimethoxy-3-methylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(2,4-dimethoxy-3-methylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(2,4-dimethoxy-3-methylphenyl)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): 1.6441941
• LogD (pH = 7.4): 3.416373
• Log P: 4.2073364
• 摩尔折射率: 122.1883 cm^3
• 极化性: 47.546036 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: 4.88
• LOG S: -4.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3