2-{1-azabicyclo[3.2.1]octan-5-yloxy}-6-fluorobenzonitrile

• ChemBase编号: 792992
• 分子式: C14H15FN2O
• 平均质量: 246.2801032
• 单一同位素质量: 246.11684133
• SMILES: c1(c(OC23CN(CC2)CCC3)cccc1F)C#N
• Canonical SMILES: N#Cc1c(F)cccc1OC12CCCN(C2)CC1
• InChI: InChI=1S/C14H15FN2O/c15-12-3-1-4-13(11(12)9-16)18-14-5-2-7-17(10-14)8-6-14/h1,3-4H,2,5-8,10H2
• InChIKey: YYQJNFAHZREXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-azabicyclo[3.2.1]octan-5-yloxy}-6-fluorobenzonitrile
• IUPAC传统名: 2-{1-azabicyclo[3.2.1]octan-5-yloxy}-6-fluorobenzonitrile
• 别名: 2-(1-azabicyclo[3.2.1]oct-5-yloxy)-6-fluorobenzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1436998
• LogD (pH = 7.4): 0.3924997
• Log P: 2.1107852
• 摩尔折射率: 66.4755 cm^3
• 极化性: 25.464212 Å^3
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.06
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 2