2-(adamantan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 863255
• 分子式: C20H33NO3
• 平均质量: 335.48092
• 单一同位素质量: 335.24604392
• SMILES: C12(CC(=O)N(CC3(CO)CCOCC3)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H33NO3/c1-21(13-19(14-22)2-4-24-5-3-19)18(23)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h15-17,22H,2-14H2,1H3
• InChIKey: MYFYRHUFWJRJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-(1-adamantyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4718332
• LogD (pH = 7.4): 1.4718366
• Log P: 1.4718367
• 摩尔折射率: 94.0194 cm^3
• 极化性: 37.17365 Å^3
• 极化表面积: 49.77 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: 2.23
• LOG S: -3.55
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5