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

• ChemBase编号: 121306
• 分子式: C11H12N2O4S
• 平均质量: 268.28898
• 单一同位素质量: 268.05177787
• SMILES: c1(nc(c(s1)C(C)C)C(=O)O)N1C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1c1sc(c(n1)C(=O)O)C(C)C
• InChI: InChI=1S/C11H12N2O4S/c1-5(2)9-8(10(16)17)12-11(18-9)13-6(14)3-4-7(13)15/h5H,3-4H2,1-2H3,(H,16,17)
• InChIKey: FGQNWZRAYRQJKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215659
• PubChem CID: 71308096

理论计算性质

• Acid pKa: 2.9715703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83633596
• LogD (pH = 7.4): -1.8257841
• Log P: 1.6520876
• 摩尔折射率: 62.5735 cm^3
• 极化性: 24.035618 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true