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

• ChemBase编号: 534975
• 分子式: C16H17FN4O3S
• 平均质量: 364.3945832
• 单一同位素质量: 364.10053964
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1nc(n[nH]1)C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H17FN4O3S/c1-9-18-16(20-19-9)25-8-14(22)21-6-12(13(7-21)15(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: PJDHHGDVVFJVKX-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)sulfanyl]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)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7168095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.039924145
• LogD (pH = 7.4): -1.5578479
• Log P: 1.8254634
• 摩尔折射率: 92.0338 cm^3
• 极化性: 34.37222 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.35
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5