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

• ChemBase编号: 660419
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C1(=O)[C@@]23N([C@H](c4c(c(c(cc4)OC)C)OC)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1c(ccc(c1C)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C23H32N2O3/c1-15-20(27-2)10-9-18(21(15)28-3)19-13-16-14-24(17-7-4-5-8-17)22(26)23(16)11-6-12-25(19)23/h9-10,16-17,19H,4-8,11-14H2,1-3H3/t16-,19-,23-/m0/s1
• InChIKey: SESPKRBFZGOMRS-NVVBAYIOSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(2,4-dimethoxy-3-methylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(2,4-dimethoxy-3-methylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-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): 0.618434
• LogD (pH = 7.4): 2.3923852
• Log P: 3.2335203
• 摩尔折射率: 109.1841 cm^3
• 极化性: 42.72743 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.62
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2