2-(adamantan-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 734281
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C12(CC(=O)N(Cc3c(cncc3)C)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N2O/c1-14-12-21-4-3-18(14)13-22(2)19(23)11-20-8-15-5-16(9-20)7-17(6-15)10-20/h3-4,12,15-17H,5-11,13H2,1-2H3
• InChIKey: WUAAJCVJNUQVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-[(3-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): 2.6974418
• LogD (pH = 7.4): 2.9676857
• Log P: 2.9730422
• 摩尔折射率: 92.05 cm^3
• 极化性: 35.99844 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: 3.2
• LOG S: -2.91
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4