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

• ChemBase编号: 502699
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ncccc1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CSc1ccccn1
• InChI: InChI=1S/C16H23N3O2S/c1-16(2,3)11-19-9-12(8-15(19)21)18-13(20)10-22-14-6-4-5-7-17-14/h4-7,12H,8-11H2,1-3H3,(H,18,20)
• InChIKey: VQVNTKGCGAPCFM-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-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.134204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4247346
• LogD (pH = 7.4): 1.4275466
• Log P: 1.4275826
• 摩尔折射率: 88.1677 cm^3
• 极化性: 34.443886 Å^3
• 极化表面积: 62.3 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: 3.04
• LOG S: -2.53
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6