N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 337088
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cn(cc1)C)CC(C)(C)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)11-19-10-13(8-15(19)21)17-14(20)7-12-5-6-18(4)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,17,20)
• InChIKey: YSVIWMRNICKDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.781687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1972394
• LogD (pH = 7.4): 1.1972394
• Log P: 1.1972394
• 摩尔折射率: 81.9831 cm^3
• 极化性: 31.743814 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.51
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5