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

• ChemBase编号: 860153
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: N1(C(=O)CC(NC(=O)c2cscc2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1cscc1
• InChI: InChI=1S/C14H20N2O2S/c1-14(2,3)9-16-7-11(6-12(16)17)15-13(18)10-4-5-19-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,15,18)
• InChIKey: ILQAHDGEAQNUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04699
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6939557
• LogD (pH = 7.4): 1.6939558
• Log P: 1.6939559
• 摩尔折射率: 75.382 cm^3
• 极化性: 28.909945 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: 2.98
• LOG S: -2.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4