2-(3-hydroxyadamantan-1-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide

• ChemBase编号: 623243
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H33N3O2/c1-19(2,3)17(12-24-5-4-22-14-24)23-18(25)11-20-7-15-6-16(8-20)10-21(26,9-15)13-20/h4-5,14-17,26H,6-13H2,1-3H3,(H,23,25)
• InChIKey: UEPQVCFXPJNKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• 别名: 2-(3-hydroxy-1-adamantyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.690397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4714857
• LogD (pH = 7.4): 1.9358587
• Log P: 2.002935
• 摩尔折射率: 101.0915 cm^3
• 极化性: 39.932766 Å^3
• 极化表面积: 67.15 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: 1.93
• LOG S: -3.47
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6