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

• ChemBase编号: 835546
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSC)c1cnccc1)C(=O)O
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C13H16N2O3S/c1-19-8-12(16)15-6-10(11(7-15)13(17)18)9-3-2-4-14-5-9/h2-5,10-11H,6-8H2,1H3,(H,17,18)/t10-,11+/m0/s1
• InChIKey: UNLWOYBHQQAGST-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9470541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3296838
• LogD (pH = 7.4): -2.9553525
• Log P: -0.7914512
• 摩尔折射率: 72.7761 cm^3
• 极化性: 28.257309 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: 0.37
• LOG S: -0.26
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4