2-(dimethylamino)-N-[(2-hydroxyadamantan-2-yl)methyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 757502
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C1(C2CC3CC1CC(C2)C3)(CNC(=O)C(c1ccc(cc1)C)N(C)C)O
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCC1(O)C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C22H32N2O2/c1-14-4-6-17(7-5-14)20(24(2)3)21(25)23-13-22(26)18-9-15-8-16(11-18)12-19(22)10-15/h4-7,15-16,18-20,26H,8-13H2,1-3H3,(H,23,25)
• InChIKey: XSCJASZHRADVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2-hydroxyadamantan-2-yl)methyl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2-hydroxyadamantan-2-yl)methyl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(2-hydroxy-2-adamantyl)methyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.962907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0684979
• LogD (pH = 7.4): 2.6530478
• Log P: 2.9442062
• 摩尔折射率: 103.8228 cm^3
• 极化性: 40.882652 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5