3-{1-[(5-methylhex-5-en-2-yl)amino]ethyl}adamantan-1-ol

• ChemBase编号: 532582
• 分子式: C19H33NO
• 平均质量: 291.47142
• 单一同位素质量: 291.25621468
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(CCC(=C)C)C)C
• Canonical SMILES: CC(NC(C12CC3CC(C1)CC(C2)(C3)O)C)CCC(=C)C
• InChI: InChI=1S/C19H33NO/c1-13(2)5-6-14(3)20-15(4)18-8-16-7-17(9-18)11-19(21,10-16)12-18/h14-17,20-21H,1,5-12H2,2-4H3
• InChIKey: XXGQHGQYXPGDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methylhex-5-en-2-yl)amino]ethyl}adamantan-1-ol
• IUPAC传统名: 3-{1-[(5-methylhex-5-en-2-yl)amino]ethyl}adamantan-1-ol
• 别名: 3-{1-[(1,4-dimethyl-4-penten-1-yl)amino]ethyl}-1-adamantanol

理论计算性质

JChem

• Acid pKa: 14.744088
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.22104806
• LogD (pH = 7.4): 0.46849623
• Log P: 3.4587948
• 摩尔折射率: 88.1983 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: 3.32
• LOG S: -3.15
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6