2-(adamantan-1-yl)-N-[2-(methylsulfamoyl)ethyl]acetamide

• ChemBase编号: 819889
• 分子式: C15H26N2O3S
• 平均质量: 314.44354
• 单一同位素质量: 314.1664137
• SMILES: S(=O)(=O)(CCNC(=O)CC12CC3CC(C1)CC(C2)C3)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H26N2O3S/c1-16-21(19,20)3-2-17-14(18)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13,16H,2-10H2,1H3,(H,17,18)
• InChIKey: ZWSIOOUHYQCGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(methylsulfamoyl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(methylsulfamoyl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-{2-[(methylamino)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.693157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3982343
• LogD (pH = 7.4): 0.39821526
• Log P: 0.39823487
• 摩尔折射率: 80.7748 cm^3
• 极化性: 32.729214 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.19
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5