2-(adamantan-1-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 432734
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C12(CC(=O)NCCc3cnccc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1cccnc1
• InChI: InChI=1S/C19H26N2O/c22-18(21-5-3-14-2-1-4-20-13-14)12-19-9-15-6-16(10-19)8-17(7-15)11-19/h1-2,4,13,15-17H,3,5-12H2,(H,21,22)
• InChIKey: LLEFARZQECXGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.768472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4337142
• LogD (pH = 7.4): 2.5233004
• Log P: 2.524606
• 摩尔折射率: 86.8671 cm^3
• 极化性: 34.234444 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.67
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5