8-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-2,6-dimethyloctan-2-ol

• ChemBase编号: 786743
• 分子式: C16H33NO2
• 平均质量: 271.43872
• 单一同位素质量: 271.2511293
• SMILES: C1(CNCCC(CCCC(O)(C)C)C)(CO)CCC1
• Canonical SMILES: OCC1(CNCCC(CCCC(O)(C)C)C)CCC1
• InChI: InChI=1S/C16H33NO2/c1-14(6-4-8-15(2,3)19)7-11-17-12-16(13-18)9-5-10-16/h14,17-19H,4-13H2,1-3H3
• InChIKey: KUSGAMCBYRDTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-2,6-dimethyloctan-2-ol
• IUPAC传统名: 8-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-2,6-dimethyloctan-2-ol
• 别名: 8-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-2,6-dimethyl-2-octanol

理论计算性质

JChem

• Acid pKa: 15.071796
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.89577925
• LogD (pH = 7.4): -0.40820453
• Log P: 2.3345942
• 摩尔折射率: 80.6201 cm^3
• 极化性: 32.238686 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.6
• LOG S: -2.39
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 10