(3S,4S)-1-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 615148
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: N1(C(=O)c2nc3c(c(=O)[nH][nH]3)c(c2)C)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C16H20N4O4/c1-3-4-9-6-20(7-10(9)16(23)24)15(22)11-5-8(2)12-13(17-11)18-19-14(12)21/h5,9-10H,3-4,6-7H2,1-2H3,(H,23,24)(H2,17,18,19,21)/t9-,10-/m1/s1
• InChIKey: LJHLURRZHHFVET-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carbonyl}-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-6-yl)carbonyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.828133
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.53705686
• LogD (pH = 7.4): -1.0447448
• Log P: 2.2154522
• 摩尔折射率: 87.7571 cm^3
• 极化性: 31.931139 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.08
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 4