N-cyclooctyl-2-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)acetamide

• ChemBase编号: 695390
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: C(=O)(NC1CCCCCCC1)CNCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C16H30N2O2/c19-13-16(9-6-10-16)12-17-11-15(20)18-14-7-4-2-1-3-5-8-14/h14,17,19H,1-13H2,(H,18,20)
• InChIKey: DNSREEJQKBVPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)acetamide
• IUPAC传统名: N-cyclooctyl-2-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)acetamide
• 别名: N-cyclooctyl-2-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 15.005668
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1563673
• LogD (pH = 7.4): 0.48281002
• Log P: 1.7126218
• 摩尔折射率: 80.4289 cm^3
• 极化性: 32.094196 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 2.71
• LOG S: -3.57
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6