6-[(3,3-dimethylcyclohexyl)amino]-2-methylheptan-2-ol

• ChemBase编号: 380330
• 分子式: C16H33NO
• 平均质量: 255.43932
• 单一同位素质量: 255.25621468
• SMILES: N(C1CC(CCC1)(C)C)C(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC1CCCC(C1)(C)C)CCCC(O)(C)C
• InChI: InChI=1S/C16H33NO/c1-13(8-6-11-16(4,5)18)17-14-9-7-10-15(2,3)12-14/h13-14,17-18H,6-12H2,1-5H3
• InChIKey: SOWNVMIIOILURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,3-dimethylcyclohexyl)amino]-2-methylheptan-2-ol
• IUPAC传统名: 6-[(3,3-dimethylcyclohexyl)amino]-2-methylheptan-2-ol
• 别名: 6-[(3,3-dimethylcyclohexyl)amino]-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.39905486
• LogD (pH = 7.4): 0.53851914
• Log P: 3.638974
• 摩尔折射率: 78.6104 cm^3
• 极化性: 31.6425 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.21
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6