1-acetyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase编号: 159479
• 分子式: C11H18N2O2
• 平均质量: 210.27282
• 单一同位素质量: 210.13682783
• SMILES: C1=C(C(N(C1(C)C)C(=O)C)(C)C)C(=O)N
• Canonical SMILES: NC(=O)C1=CC(N(C1(C)C)C(=O)C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-7(14)13-10(2,3)6-8(9(12)15)11(13,4)5/h6H,1-5H3,(H2,12,15)
• InChIKey: IHLKBXBCPPDBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-acetyl-2,2,5,5-tetramethylpyrrole-3-carboxamide
• 别名: 1-Acetyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide; 1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-carboxamide

登记号

• CAS号: 887352-22-9
• PubChem SID: 162253614
• PubChem CID: 4188362

理论计算性质

• Acid pKa: 16.40938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.20515773
• LogD (pH = 7.4): -0.20483494
• Log P: -0.20483083
• 摩尔折射率: 58.5443 cm^3
• 极化性: 22.448647 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Hot Ethanol; Methanol
• 外观: White Powder