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

• ChemBase编号: 741533
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [C@]12(CN(C(=O)CCCc3c[nH]nc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCCc1c[nH]nc1)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-19-6-5-13-9-20(11-16(13,10-19)15(22)23)14(21)4-2-3-12-7-17-18-8-12/h7-8,13H,2-6,9-11H2,1H3,(H,17,18)(H,22,23)/t13-,16-/m0/s1
• InChIKey: DTZUSWCLFLSEAP-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.35979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6278386
• LogD (pH = 7.4): -2.6304004
• Log P: -2.6261723
• 摩尔折射率: 86.24 cm^3
• 极化性: 32.912743 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.07
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5