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

• ChemBase编号: 773288
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: [C@]12(CN(C(=O)c3ncc[nH]3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C13H18N4O3/c1-16-5-2-9-6-17(8-13(9,7-16)12(19)20)11(18)10-14-3-4-15-10/h3-4,9H,2,5-8H2,1H3,(H,14,15)(H,19,20)/t9-,13-/m0/s1
• InChIKey: OEYNHLVFXHVJOH-ZANVPECISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8009207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5430532
• LogD (pH = 7.4): -3.547171
• Log P: -3.5411863
• 摩尔折射率: 71.7312 cm^3
• 极化性: 27.23558 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: -0.73
• LOG S: -1.92
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2