N-{2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 513918
• 分子式: C13H22N4O5S
• 平均质量: 346.40258
• 单一同位素质量: 346.13109082
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)CNS(=O)(=O)C)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C13H22N4O5S/c1-3-13(11(19)15-12(20)16-13)9-4-6-17(7-5-9)10(18)8-14-23(2,21)22/h9,14H,3-8H2,1-2H3,(H2,15,16,19,20)
• InChIKey: SOSOEJQTWHTBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.749865
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1789417
• LogD (pH = 7.4): -2.1807158
• Log P: -2.178919
• 摩尔折射率: 80.9735 cm^3
• 极化性: 32.37701 Å^3
• 极化表面积: 124.68 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: 5
• 质子供体: 3
• Log P: -1.07
• LOG S: -2.12
• 极化表面积: 124.68 Å^2
• 可自由旋转的化学键: 4