N,3-diethyl-5-hydroxy-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

• ChemBase编号: 553886
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C12(C(=O)N(Cc3ccncc3)CC)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCN(C(=O)C12CC3CC(C1)(O)CC(C2)(C3)CC)Cc1ccncc1
• InChI: InChI=1S/C21H30N2O2/c1-3-19-9-17-10-20(13-19,15-21(25,11-17)14-19)18(24)23(4-2)12-16-5-7-22-8-6-16/h5-8,17,25H,3-4,9-15H2,1-2H3
• InChIKey: ZBZYHPCWFJZGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-diethyl-5-hydroxy-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
• IUPAC传统名: N,3-diethyl-5-hydroxy-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
• 别名: N,3-diethyl-5-hydroxy-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.718275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.203565
• LogD (pH = 7.4): 2.311583
• Log P: 2.313203
• 摩尔折射率: 97.9664 cm^3
• 极化性: 38.53116 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.54
• LOG S: -2.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5