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

• ChemBase编号: 515415
• 分子式: C17H17FN2O3S
• 平均质量: 348.3918832
• 单一同位素质量: 348.09439163
• SMILES: N1(C(=O)Cc2nc(sc2)C)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)Cc1csc(n1)C
• InChI: InChI=1S/C17H17FN2O3S/c1-10-19-13(9-24-10)6-16(21)20-7-14(15(8-20)17(22)23)11-2-4-12(18)5-3-11/h2-5,9,14-15H,6-8H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: HYTIGOSJDBCKOC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.383458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64374495
• LogD (pH = 7.4): -1.0968089
• Log P: 1.6147366
• 摩尔折射率: 86.6682 cm^3
• 极化性: 33.123337 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.34
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4