1-[2-(dimethylamino)ethyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 483374
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C1(C(=O)N(Cc2nc(c[nH]2)C)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C15H25N5O2/c1-11-8-16-13(17-11)10-19(4)15(22)12-7-14(21)20(9-12)6-5-18(2)3/h8,12H,5-7,9-10H2,1-4H3,(H,16,17)
• InChIKey: VQTCCHMUMLAPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.99956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.990846
• LogD (pH = 7.4): -2.6262648
• Log P: -1.5076874
• 摩尔折射率: 84.3611 cm^3
• 极化性: 32.404106 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.6
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6