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

• ChemBase编号: 719355
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@]12(CN(C(=O)c3c(n4nccc4)cccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccccc1n1cccn1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-21-10-7-14-11-22(13-19(14,12-21)18(25)26)17(24)15-5-2-3-6-16(15)23-9-4-8-20-23/h2-6,8-9,14H,7,10-13H2,1H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: QKGOFHISLUMTIU-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1301405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.714803
• LogD (pH = 7.4): -1.7187927
• Log P: -1.7138962
• 摩尔折射率: 97.6609 cm^3
• 极化性: 37.408375 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3