(3S,4R)-4-(4-fluorophenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 678058
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H17FN4O3/c21-13-7-5-12(6-8-13)16-9-25(10-17(16)20(27)28)19(26)15-4-2-1-3-14(15)18-22-11-23-24-18/h1-8,11,16-17H,9-10H2,(H,27,28)(H,22,23,24)/t16-,17+/m0/s1
• InChIKey: FVWHWFRSFOPPJC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.986607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1582571
• LogD (pH = 7.4): -0.5260113
• Log P: 2.68313
• 摩尔折射率: 111.6123 cm^3
• 极化性: 37.66312 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 0.92
• LOG S: -2.76
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4