2-(adamantan-1-yl)-N-[1-(pyridin-4-yl)propan-2-yl]acetamide

• ChemBase编号: 723976
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C12(CC(=O)NC(Cc3ccncc3)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(Cc1ccncc1)NC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N2O/c1-14(6-15-2-4-21-5-3-15)22-19(23)13-20-10-16-7-17(11-20)9-18(8-16)12-20/h2-5,14,16-18H,6-13H2,1H3,(H,22,23)
• InChIKey: SCTJPMYIXIUAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[1-(pyridin-4-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[1-(pyridin-4-yl)propan-2-yl]acetamide
• 别名: 2-(1-adamantyl)-N-(1-methyl-2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.7023325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.824975
• LogD (pH = 7.4): 2.9394462
• Log P: 2.941181
• 摩尔折射率: 91.2859 cm^3
• 极化性: 36.077988 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -2.83
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5