2,2,5,5-tetramethyl-1-(3-oxobutanoyl)-2,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase编号: 159478
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: C1=C(C(N(C1(C)C)C(=O)CC(=O)C)(C)C)C(=O)N
• Canonical SMILES: CC(=O)CC(=O)N1C(C)(C)C=C(C1(C)C)C(=O)N
• InChI: InChI=1S/C13H20N2O3/c1-8(16)6-10(17)15-12(2,3)7-9(11(14)18)13(15,4)5/h7H,6H2,1-5H3,(H2,14,18)
• InChIKey: QRHAMBHRALJCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,5,5-tetramethyl-1-(3-oxobutanoyl)-2,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC传统名: 2,2,5,5-tetramethyl-1-(3-oxobutanoyl)pyrrole-3-carboxamide
• 别名: N-(1,3-Butanedione)-2,2,5,5-tetramethyl-3-pyrroline-3-carboxamide; 1-Acetoacetyl-2,2,5,5-tetramethyl-3-pyrroline-3-carboxamide

登记号

• PubChem SID: 162253613
• PubChem CID: 71313003

理论计算性质

• Acid pKa: 10.471855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.016692521
• LogD (pH = 7.4): 0.01665137
• Log P: 0.017023144
• 摩尔折射率: 68.4395 cm^3
• 极化性: 26.224106 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid