2-(dimethylamino)-2-(2-methylphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 321924
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CCCC1)CCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCC(=O)N1CCCC1)C
• InChI: InChI=1S/C18H27N3O2/c1-14-8-4-5-9-15(14)17(20(2)3)18(23)19-11-10-16(22)21-12-6-7-13-21/h4-5,8-9,17H,6-7,10-13H2,1-3H3,(H,19,23)
• InChIKey: QYGSCBZNTYTEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.635535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60335225
• LogD (pH = 7.4): 0.9926541
• Log P: 1.29594
• 摩尔折射率: 92.1313 cm^3
• 极化性: 35.559044 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: 1.86
• LOG S: -3.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6