4-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}naphthalene-1-carbonitrile

• ChemBase编号: 125583
• 分子式: C18H18N2O
• 平均质量: 278.34832
• 单一同位素质量: 278.14191321
• SMILES: C1C(O)CC2CCC1N2c1ccc(C#N)c2ccccc12
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)N1C2CCC1CC(C2)O
• InChI: InChI=1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2
• InChIKey: ATKWLNSCJYLXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}naphthalene-1-carbonitrile
• IUPAC传统名: 4-{3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl}naphthalene-1-carbonitrile
• 别名: AC-262,356

登记号

• PubChem SID: 162219933
• PubChem CID: 11673547
• 维基百科标题: AC-262,356

理论计算性质

• Acid pKa: 15.159385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.770107
• LogD (pH = 7.4): 2.770252
• Log P: 2.770254
• 摩尔折射率: 83.2641 cm^3
• 极化性: 32.89267 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true