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

• ChemBase编号: 351736
• 分子式: C16H28N2O3S
• 平均质量: 328.47012
• 单一同位素质量: 328.18206377
• SMILES: S(=O)(=O)(N(CCNC(=O)CC12CC3CC(C1)CC(C2)C3)C)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H28N2O3S/c1-18(22(2,20)21)4-3-17-15(19)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)
• InChIKey: KFJPILGXSFKVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.592367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4697214
• LogD (pH = 7.4): 0.4697217
• Log P: 0.4697217
• 摩尔折射率: 85.5477 cm^3
• 极化性: 34.562954 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5