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

• ChemBase编号: 447676
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: [C@]12(CN(C(=O)c3c(nc[nH]3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C14H20N4O3/c1-9-11(16-8-15-9)12(19)18-5-10-3-4-17(2)6-14(10,7-18)13(20)21/h8,10H,3-7H2,1-2H3,(H,15,16)(H,20,21)/t10-,14-/m0/s1
• InChIKey: FYQJOJMEJGWZCD-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1467667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9859083
• LogD (pH = 7.4): -3.8721714
• Log P: -3.8718
• 摩尔折射率: 76.723 cm^3
• 极化性: 28.986223 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.33
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2