1-(4-{1-azabicyclo[3.2.1]octan-5-yloxy}-2-methylphenyl)ethan-1-one

• ChemBase编号: 822853
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: c1(c(cc(OC23CN(CC2)CCC3)cc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1C)OC12CCCN(C2)CC1
• InChI: InChI=1S/C16H21NO2/c1-12-10-14(4-5-15(12)13(2)18)19-16-6-3-8-17(11-16)9-7-16/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: ZEEOFRASDFVFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-azabicyclo[3.2.1]octan-5-yloxy}-2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{1-azabicyclo[3.2.1]octan-5-yloxy}-2-methylphenyl)ethanone
• 别名: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)-2-methylphenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.3726
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.985489
• LogD (pH = 7.4): 0.63578
• Log P: 2.183056
• 摩尔折射率: 75.9815 cm^3
• 极化性: 29.463928 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.25
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3