N-(3-hydroxyadamantan-1-yl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 416229
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: C12(NC(=O)C3(COC)CCC3)CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: COCC1(CCC1)C(=O)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C17H27NO3/c1-21-11-15(3-2-4-15)14(19)18-16-6-12-5-13(7-16)9-17(20,8-12)10-16/h12-13,20H,2-11H2,1H3,(H,18,19)
• InChIKey: VQFMWSUEEBVTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyadamantan-1-yl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(3-hydroxyadamantan-1-yl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(3-hydroxy-1-adamantyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.642805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0395254
• LogD (pH = 7.4): 1.0395274
• Log P: 1.0395274
• 摩尔折射率: 79.645 cm^3
• 极化性: 31.659084 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.67
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4