N-(3-carbamoyl-2-methylphenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide

• ChemBase编号: 532612
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1c(c(C(=O)N)ccc1)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)Nc1cccc(c1C)C(=O)N)C
• InChI: InChI=1S/C15H22N4O2/c1-10-12(14(16)20)5-4-6-13(10)17-15(21)19-8-7-11(9-19)18(2)3/h4-6,11H,7-9H2,1-3H3,(H2,16,20)(H,17,21)
• InChIKey: YCQPBXFNSFYFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-2-methylphenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-2-methylphenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-2-methylphenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.250279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4395864
• LogD (pH = 7.4): -0.7687149
• Log P: 0.6556709
• 摩尔折射率: 84.0964 cm^3
• 极化性: 30.956736 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.53
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3