N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(3-hydroxyadamantan-1-yl)acetamide

• ChemBase编号: 816947
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C23H34N2O2/c1-16-6-4-5-7-19(16)20(25(2)3)14-24-21(26)13-22-9-17-8-18(10-22)12-23(27,11-17)15-22/h4-7,17-18,20,27H,8-15H2,1-3H3,(H,24,26)
• InChIKey: GNOYKUNBQHDELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(3-hydroxy-1-adamantyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.02576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.002693298
• LogD (pH = 7.4): 1.7680522
• Log P: 2.730243
• 摩尔折射率: 108.6816 cm^3
• 极化性: 42.727573 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6