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

• ChemBase编号: 628773
• 分子式: C18H17FN2O3S
• 平均质量: 360.4025832
• 单一同位素质量: 360.09439163
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O3S/c1-25-16-13(3-2-8-20-16)17(22)21-9-14(15(10-21)18(23)24)11-4-6-12(19)7-5-11/h2-8,14-15H,9-10H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: OVGWXDDIABVIKC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8541257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0259739
• LogD (pH = 7.4): -0.54736966
• Log P: 2.5530307
• 摩尔折射率: 94.2552 cm^3
• 极化性: 35.47588 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: 2.0
• LOG S: -3.54
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4