2-(dimethylamino)-2-(2-methylphenyl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}acetamide

• ChemBase编号: 783112
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCCC1)c1ccc(CNC(=O)C(c2c(C)cccc2)N(C)C)cc1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H29N3O2/c1-17-8-4-5-9-20(17)21(25(2)3)22(27)24-16-18-10-12-19(13-11-18)23(28)26-14-6-7-15-26/h4-5,8-13,21H,6-7,14-16H2,1-3H3,(H,24,27)
• InChIKey: BDFJBSYAJRFJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[4-(1-pyrrolidinylcarbonyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.25844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0641698
• LogD (pH = 7.4): 2.6599545
• Log P: 2.963
• 摩尔折射率: 113.2161 cm^3
• 极化性: 43.094273 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6