2-(adamantan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 387802
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: C12(CC(=O)NCc3ncc(nc3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1ncc(nc1)C
• InChI: InChI=1S/C18H25N3O/c1-12-9-20-16(10-19-12)11-21-17(22)8-18-5-13-2-14(6-18)4-15(3-13)7-18/h9-10,13-15H,2-8,11H2,1H3,(H,21,22)
• InChIKey: YIFUIMZAPHYIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-(1-adamantyl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.261221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.231099
• LogD (pH = 7.4): 1.2311141
• Log P: 1.2311144
• 摩尔折射率: 84.0245 cm^3
• 极化性: 33.25904 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.33
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4