N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 549678
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)CC(C(=O)N(CCn2c(ncc2)C)C)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N(CCn1ccnc1C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)19-10-13(9-14(19)20)15(21)17(4)7-8-18-6-5-16-12(18)3/h5-6,11,13H,7-10H2,1-4H3
• InChIKey: HJIIZLDVMJYZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isopropyl-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): -1.545187
• LogD (pH = 7.4): -0.77484447
• Log P: -0.5334971
• 摩尔折射率: 80.4047 cm^3
• 极化性: 30.8746 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5