(3S,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 553517
• 分子式: C18H19FN2O3S
• 平均质量: 362.4184632
• 单一同位素质量: 362.1100417
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(F)ccc2)C(=O)O)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)C
• InChI: InChI=1S/C18H19FN2O3S/c1-3-15-16(25-10(2)20-15)17(22)21-8-13(14(9-21)18(23)24)11-5-4-6-12(19)7-11/h4-7,13-14H,3,8-9H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: PCUYTVBKJQIUIH-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.453534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3588408
• LogD (pH = 7.4): -0.40448096
• Log P: 2.4433694
• 摩尔折射率: 91.9913 cm^3
• 极化性: 34.68382 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: 1.85
• LOG S: -3.42
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4