N-{1-azabicyclo[2.2.2]octan-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 579967
• 分子式: C14H24N2O2
• 平均质量: 252.35256
• 单一同位素质量: 252.18377802
• SMILES: C(=O)(C1(COC)CCC1)NC1CN2CCC1CC2
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C14H24N2O2/c1-18-10-14(5-2-6-14)13(17)15-12-9-16-7-3-11(12)4-8-16/h11-12H,2-10H2,1H3,(H,15,17)
• InChIKey: YIWPHURPBYMMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.698056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6070161
• LogD (pH = 7.4): 0.13307568
• Log P: 0.71177125
• 摩尔折射率: 70.36 cm^3
• 极化性: 27.759907 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 0.97
• LOG S: -1.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4