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

• ChemBase编号: 753845
• 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)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H20N4O4/c22-16(23)3-5-21-9-12(6-19-21)8-20-10-14(15(11-20)17(24)25)13-2-1-4-18-7-13/h1-2,4,6-7,9,14-15H,3,5,8,10-11H2,(H,22,23)(H,24,25)/t14-,15+/m0/s1
• InChIKey: ISEQEALYWMPMEQ-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-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[1-(2-carboxyethyl)pyrazol-4-yl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(2-carboxyethyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7859428
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.347259
• LogD (pH = 7.4): -5.896521
• Log P: -3.1731071
• 摩尔折射率: 100.3247 cm^3
• 极化性: 34.29385 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