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

• ChemBase编号: 315777
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: [C@]12(CN(C(=O)c3cc(c(cc3)C)Cl)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(c(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C17H21ClN2O3/c1-11-3-4-12(7-14(11)18)15(21)20-8-13-5-6-19(2)9-17(13,10-20)16(22)23/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: MUOYUFJAFYDJGO-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1037712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68306965
• LogD (pH = 7.4): -0.68704236
• Log P: -0.6822322
• 摩尔折射率: 89.1452 cm^3
• 极化性: 33.994717 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: 1.87
• LOG S: -3.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2