2-(2,5-dioxopyrrolidin-1-yl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 121307
• 分子式: C12H14N2O4S
• 平均质量: 282.31556
• 单一同位素质量: 282.06742794
• SMILES: c1(nc(c(s1)CC(C)C)C(=O)O)N1C(=O)CCC1=O
• Canonical SMILES: CC(Cc1sc(nc1C(=O)O)N1C(=O)CCC1=O)C
• InChI: InChI=1S/C12H14N2O4S/c1-6(2)5-7-10(11(17)18)13-12(19-7)14-8(15)3-4-9(14)16/h6H,3-5H2,1-2H3,(H,17,18)
• InChIKey: LBLUHEDPONZDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxopyrrolidin-1-yl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-(2,5-dioxopyrrolidin-1-yl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
• 别名: 2-(2,5-dioxopyrrolidin-1-yl)-5-isobutylthiazole-4-carboxylic acid

登记号

• PubChem SID: 162215660
• PubChem CID: 71308097

理论计算性质

• Acid pKa: 2.9744918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38911933
• LogD (pH = 7.4): -1.3808873
• Log P: 2.0966563
• 摩尔折射率: 67.2515 cm^3
• 极化性: 25.849577 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true