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

• ChemBase编号: 673173
• 分子式: C16H17FN2O2S
• 平均质量: 320.3817832
• 单一同位素质量: 320.09947701
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C16H17FN2O2S/c1-10-18-13(9-22-10)6-19-7-14(15(8-19)16(20)21)11-3-2-4-12(17)5-11/h2-5,9,14-15H,6-8H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: KTZZRXHEFBXSKR-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6098473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48779768
• LogD (pH = 7.4): -0.58027273
• Log P: -0.48770687
• 摩尔折射率: 82.1375 cm^3
• 极化性: 31.533314 Å^3
• 极化表面积: 53.43 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: 2.0
• LOG S: -5.31
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4