N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide

• ChemBase编号: 429172
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C12(C(=O)N(Cc3ncccc3)C(CO)CC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCC(N(C(=O)C12CC3CC(C2)CC(C1)C3)Cc1ccccn1)CO
• InChI: InChI=1S/C21H30N2O2/c1-2-19(14-24)23(13-18-5-3-4-6-22-18)20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,15-17,19,24H,2,7-14H2,1H3
• InChIKey: ATXBTFFXRPGKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.094244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8397367
• LogD (pH = 7.4): 2.857226
• Log P: 2.8574538
• 摩尔折射率: 97.1725 cm^3
• 极化性: 38.53227 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.71
• LOG S: -2.71
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6