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

• ChemBase编号: 343250
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CC(C(=O)NCc2ccc(n3c(ncc3)C)cc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C20H27N5O2/c1-15-21-8-9-25(15)18-6-4-16(5-7-18)13-22-20(27)17-12-19(26)24(14-17)11-10-23(2)3/h4-9,17H,10-14H2,1-3H3,(H,22,27)
• InChIKey: BVLRBUYOFKSRDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.588623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7380636
• LogD (pH = 7.4): -1.1647803
• Log P: 0.068799056
• 摩尔折射率: 114.9802 cm^3
• 极化性: 40.803185 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.32
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7