2-(adamantan-1-yl)-N-cyclopentylacetamide

• ChemBase编号: 471787
• 分子式: C17H27NO
• 平均质量: 261.40238
• 单一同位素质量: 261.20926449
• SMILES: C12(CC(=O)NC3CCCC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NC1CCCC1
• InChI: InChI=1S/C17H27NO/c19-16(18-15-3-1-2-4-15)11-17-8-12-5-13(9-17)7-14(6-12)10-17/h12-15H,1-11H2,(H,18,19)
• InChIKey: JQARDHJTUNOLMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-cyclopentylacetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-cyclopentylacetamide
• 别名: 2-(1-adamantyl)-N-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 16.067364
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0838447
• LogD (pH = 7.4): 3.0838459
• Log P: 3.0838459
• 摩尔折射率: 76.0696 cm^3
• 极化性: 30.334393 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.24
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3