(3S,4R)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 611230
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cn(nc1)CCC(=O)O)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H20N4O4/c22-16(23)3-6-21-9-12(7-19-21)8-20-10-14(15(11-20)17(24)25)13-1-4-18-5-2-13/h1-2,4-5,7,9,14-15H,3,6,8,10-11H2,(H,22,23)(H,24,25)/t14-,15+/m0/s1
• InChIKey: WEZREJXJGVAABW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[1-(2-carboxyethyl)pyrazol-4-yl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8508928
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.375945
• LogD (pH = 7.4): -5.8944335
• Log P: -3.5335612
• 摩尔折射率: 100.3247 cm^3
• 极化性: 34.29367 Å^3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.68
• LOG S: -1.9
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 7