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

• ChemBase编号: 322907
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CC(C(=O)N(CCCc2n(ccn2)C)C)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N(CCCc1nccn1C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2,3)21-12-13(11-15(21)22)16(23)20(5)9-6-7-14-18-8-10-19(14)4/h8,10,13H,6-7,9,11-12H2,1-5H3
• InChIKey: SOBQNLZGXHGCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58795446
• LogD (pH = 7.4): 0.10705623
• Log P: 0.14560746
• 摩尔折射率: 89.9072 cm^3
• 极化性: 34.543762 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.12
• LOG S: -2.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6