(3S,4R)-1-[2-(methylsulfanyl)benzoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 330584
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C18H18N2O3S/c1-24-16-7-3-2-6-13(16)17(21)20-10-14(15(11-20)18(22)23)12-5-4-8-19-9-12/h2-9,14-15H,10-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: RTLBSLDAQNTLPL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7955563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43732333
• LogD (pH = 7.4): -1.1543349
• Log P: 1.0263665
• 摩尔折射率: 93.7253 cm^3
• 极化性: 35.744827 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: 1.12
• LOG S: -1.35
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4