1-tert-butyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 450422
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1c(ncc1)CC)C(C)(C)C
• Canonical SMILES: CCc1nccn1CCNC(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-5-13-17-6-8-19(13)9-7-18-15(22)12-10-14(21)20(11-12)16(2,3)4/h6,8,12H,5,7,9-11H2,1-4H3,(H,18,22)
• InChIKey: GZLPYCVBYPKUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[2-(2-ethylimidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.679572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7690408
• LogD (pH = 7.4): 0.02901511
• Log P: 0.22393933
• 摩尔折射率: 84.7731 cm^3
• 极化性: 32.709957 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.66
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6