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

• ChemBase编号: 724551
• 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)c3cn(nc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C14H20N4O3/c1-16-4-3-11-7-18(9-14(11,8-16)13(20)21)12(19)10-5-15-17(2)6-10/h5-6,11H,3-4,7-9H2,1-2H3,(H,20,21)/t11-,14-/m0/s1
• InChIKey: MQMPDJUDCDXTIS-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0562959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3725452
• LogD (pH = 7.4): -3.377313
• Log P: -3.3718257
• 摩尔折射率: 88.2026 cm^3
• 极化性: 28.975046 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -1.01
• LOG S: -1.78
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2