N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 456554
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cnccc1)CC(C)(C)C
• Canonical SMILES: O=C(Cc1cccnc1)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C16H23N3O2/c1-16(2,3)11-19-10-13(8-15(19)21)18-14(20)7-12-5-4-6-17-9-12/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,18,20)
• InChIKey: OXUQRECSJRKEPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5949644
• LogD (pH = 7.4): 0.6748598
• Log P: 0.67600685
• 摩尔折射率: 80.1707 cm^3
• 极化性: 31.37635 Å^3
• 极化表面积: 62.3 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: 1.8
• LOG S: -1.8
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5