5,5-dimethyl-2-(pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 74640
• 分子式: C11H14N2O2S
• 平均质量: 238.30606
• 单一同位素质量: 238.0775987
• SMILES: N1C(C(C)(C)SC1c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(SC1(C)C)c1cccnc1
• InChI: InChI=1S/C11H14N2O2S/c1-11(2)8(10(14)15)13-9(16-11)7-4-3-5-12-6-7/h3-6,8-9,13H,1-2H3,(H,14,15)
• InChIKey: WFIBNIODPWJRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-2-(pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: 5,5-dimethyl-2-(pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid
• 别名: 5,5-dimethyl-2-(3-pyridyl)-1,3-thiazolidine-4-carboxylic acid

登记号

• MDL号: MFCD00245818
• PubChem SID: 162039559
• PubChem CID: 2737773

理论计算性质

• Acid pKa: 2.57421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1556948
• LogD (pH = 7.4): -1.7715086
• Log P: -1.1466824
• 摩尔折射率: 62.1159 cm^3
• 极化性: 24.864634 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true