(adamantan-1-ylmethyl)(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 541871
• 分子式: C17H27N3
• 平均质量: 273.41638
• 单一同位素质量: 273.22049788
• SMILES: n1c(c[nH]c1C)CN(CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CN(CC12CC3CC(C2)CC(C1)C3)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H27N3/c1-12-18-9-16(19-12)10-20(2)11-17-6-13-3-14(7-17)5-15(4-13)8-17/h9,13-15H,3-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: ILTOYAJFPAXHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (adamantan-1-ylmethyl)(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: (adamantan-1-ylmethyl)(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• 别名: (1-adamantylmethyl)methyl[(2-methyl-1H-imidazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 13.4427595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.18740976
• LogD (pH = 7.4): 1.4566607
• Log P: 2.4265988
• 摩尔折射率: 81.6585 cm^3
• 极化性: 32.19411 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.05
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4