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

• ChemBase编号: 348200
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: C12(CC(=O)N(CC3(CO)CCC3)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OCC1(CCC1)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C19H31NO2/c1-20(12-18(13-21)3-2-4-18)17(22)11-19-8-14-5-15(9-19)7-16(6-14)10-19/h14-16,21H,2-13H2,1H3
• InChIKey: HLCKJTUOBIRMJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2751923
• LogD (pH = 7.4): 2.2751956
• Log P: 2.2751958
• 摩尔折射率: 87.2689 cm^3
• 极化性: 34.634754 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.42
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5