4-[(2,6-dimethylhept-5-en-1-yl)amino]adamantan-1-ol

• ChemBase编号: 553896
• 分子式: C19H33NO
• 平均质量: 291.47142
• 单一同位素质量: 291.25621468
• SMILES: C12(CC3C(C(C1)CC(C3)C2)NCC(CCC=C(C)C)C)O
• Canonical SMILES: CC(CNC1C2CC3CC1CC(C2)(C3)O)CCC=C(C)C
• InChI: InChI=1S/C19H33NO/c1-13(2)5-4-6-14(3)12-20-18-16-7-15-8-17(18)11-19(21,9-15)10-16/h5,14-18,20-21H,4,6-12H2,1-3H3
• InChIKey: HPMFRUDRULMPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylhept-5-en-1-yl)amino]adamantan-1-ol
• IUPAC传统名: 4-[(2,6-dimethylhept-5-en-1-yl)amino]adamantan-1-ol
• 别名: 4-[(2,6-dimethyl-5-hepten-1-yl)amino]-1-adamantanol

理论计算性质

JChem

• Acid pKa: 14.750407
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.33177158
• LogD (pH = 7.4): 0.46876052
• Log P: 3.5717344
• 摩尔折射率: 89.3725 cm^3
• 极化性: 35.468784 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: 3.54
• LOG S: -3.34
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6