(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 403765
• 分子式: C16H16FN3O3S
• 平均质量: 349.3799432
• 单一同位素质量: 349.08964061
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FN3O3S/c1-18-16-19-13(8-24-16)14(21)20-6-11(12(7-20)15(22)23)9-2-4-10(17)5-3-9/h2-5,8,11-12H,6-7H2,1H3,(H,18,19)(H,22,23)/t11-,12+/m0/s1
• InChIKey: FXXXBXGZQXBMGL-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1817126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5624086
• LogD (pH = 7.4): -1.1472628
• Log P: 1.8988377
• 摩尔折射率: 87.8432 cm^3
• 极化性: 32.34992 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.34
• LOG S: -3.35
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4