(adamantan-1-ylmethyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 606457
• 分子式: C18H26N2
• 平均质量: 270.41244
• 单一同位素质量: 270.20959884
• SMILES: C12(CC3CC(C2)CC(C1)C3)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC12CC3CC(C2)CC(C1)C3)Cc1cccnc1
• InChI: InChI=1S/C18H26N2/c1-20(12-14-3-2-4-19-11-14)13-18-8-15-5-16(9-18)7-17(6-15)10-18/h2-4,11,15-17H,5-10,12-13H2,1H3
• InChIKey: QRUJDYYPZFGQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (adamantan-1-ylmethyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (adamantan-1-ylmethyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: (1-adamantylmethyl)methyl(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.11968984
• LogD (pH = 7.4): 1.4322302
• Log P: 3.1228597
• 摩尔折射率: 82.6283 cm^3
• 极化性: 32.741425 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 3.76
• LOG S: -2.07
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4