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

• ChemBase编号: 600186
• 分子式: C19H16FN5O3
• 平均质量: 381.3604432
• 单一同位素质量: 381.12371762
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)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)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H16FN5O3/c20-14-3-1-12(2-4-14)15-8-24(9-16(15)19(27)28)18(26)13-5-6-21-17(7-13)25-10-22-23-11-25/h1-7,10-11,15-16H,8-9H2,(H,27,28)/t15-,16+/m0/s1
• InChIKey: YIKPSWGTJYRZJK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8194618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8309329
• LogD (pH = 7.4): -2.388054
• Log P: 0.7160815
• 摩尔折射率: 109.6609 cm^3
• 极化性: 36.177376 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.14
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4