2-(adamantan-1-yl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 595780
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C12(CC(=O)N(Cc3cc(ncc3)C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N(Cc1ccnc(c1)C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N2O/c1-14-5-15(3-4-21-14)13-22(2)19(23)12-20-9-16-6-17(10-20)8-18(7-16)11-20/h3-5,16-18H,6-13H2,1-2H3
• InChIKey: ZJWUPKUCGVCFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.189872
• LogD (pH = 7.4): 2.582294
• Log P: 2.590991
• 摩尔折射率: 91.6003 cm^3
• 极化性: 35.998474 Å^3
• 极化表面积: 33.2 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: 3.25
• LOG S: -2.95
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4