(3S,4R)-4-(3-fluorophenyl)-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 668403
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: N1(C(=O)Cc2nc(n[nH]2)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C16H17FN4O3/c1-9-18-14(20-19-9)6-15(22)21-7-12(13(8-21)16(23)24)10-3-2-4-11(17)5-10/h2-5,12-13H,6-8H2,1H3,(H,23,24)(H,18,19,20)/t12-,13+/m0/s1
• InChIKey: QKSHFZOJHDTCMY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7771811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39220345
• LogD (pH = 7.4): -1.9834085
• Log P: 1.2443342
• 摩尔折射率: 84.3542 cm^3
• 极化性: 31.298397 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: 0.72
• LOG S: -2.24
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4