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

• ChemBase编号: 538632
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1(C(=O)c2nc3c(c(=O)[nH][nH]3)c(c2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1cc(C)c2c(n1)[nH][nH]c2=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H18N4O4/c1-10-7-14(20-16-15(10)17(24)22-21-16)18(25)23-8-12(13(9-23)19(26)27)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3,(H,26,27)(H2,20,21,22,24)/t12-,13+/m0/s1
• InChIKey: FUOTVNHSJJDAJN-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8119972
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7662754
• LogD (pH = 7.4): -0.8084416
• Log P: 2.4601188
• 摩尔折射率: 98.6501 cm^3
• 极化性: 35.94766 Å^3
• 极化表面积: 111.63 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: 3
• Log P: 0.87
• LOG S: -2.61
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 3