N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,5-dimethylthiophene-3-sulfonamide

• ChemBase编号: 461456
• 分子式: C15H24N2O3S2
• 平均质量: 344.49266
• 单一同位素质量: 344.12283464
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NS(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C15H24N2O3S2/c1-10-6-13(11(2)21-10)22(19,20)16-12-7-14(18)17(8-12)9-15(3,4)5/h6,12,16H,7-9H2,1-5H3
• InChIKey: UGNQOAOJCWJREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,5-dimethylthiophene-3-sulfonamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,5-dimethylthiophene-3-sulfonamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-2,5-dimethyl-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.85098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7410507
• LogD (pH = 7.4): 2.7397084
• Log P: 2.741068
• 摩尔折射率: 88.5741 cm^3
• 极化性: 34.913387 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -2.52
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4