N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 315430
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C(=O)CC(NC(=O)c2c(ccs2)C)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1sccc1C
• InChI: InChI=1S/C15H22N2O2S/c1-10-5-6-20-13(10)14(19)16-11-7-12(18)17(8-11)9-15(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,16,19)
• InChIKey: COEPKQQFDXGVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-methylthiophene-2-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.882042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3398166
• LogD (pH = 7.4): 2.3398166
• Log P: 2.3398166
• 摩尔折射率: 80.2073 cm^3
• 极化性: 30.667746 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.97
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4