(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 638235
• 分子式: C16H17ClF2N2O3
• 平均质量: 358.7675864
• 单一同位素质量: 358.08957653
• SMILES: [C@]12(CN(C(=O)c3c(cc(c(c3)F)F)Cl)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc(F)c(cc1Cl)F)C(=O)O
• InChI: InChI=1S/C16H17ClF2N2O3/c1-20-3-2-9-6-21(8-16(9,7-20)15(23)24)14(22)10-4-12(18)13(19)5-11(10)17/h4-5,9H,2-3,6-8H2,1H3,(H,23,24)/t9-,16-/m0/s1
• InChIKey: FJCWIFANSXWCCO-FVMDXXJSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8087416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91070205
• LogD (pH = 7.4): -0.91591823
• Log P: -0.910366
• 摩尔折射率: 84.5368 cm^3
• 极化性: 31.80442 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2