1-azabicyclo[2.2.2]octan-3-yl benzoate

• ChemBase编号: 179821
• 分子式: C14H17NO2
• 平均质量: 231.29028
• 单一同位素质量: 231.12592879
• SMILES: C(=O)(OC1CN2CC[C@H]1CC2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC1CN2CC[C@H]1CC2
• InChI: InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2
• InChIKey: AHKAOMZZTQULDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-azabicyclo[2.2.2]octan-3-yl benzoate
• IUPAC传统名: 1-azabicyclo[2.2.2]octan-3-yl benzoate
• 别名: 3-Benzoyloxyquinoline; Oxilidin; Oxylidine; Benzoclidine

登记号

• CAS号: 16852-81-6
• PubChem SID: 164235731
• PubChem CID: 65630

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7784495
• LogD (pH = 7.4): 0.87038696
• Log P: 2.3523717
• 摩尔折射率: 66.0536 cm^3
• 极化性: 25.864534 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

分子性质

药理学性质

• 生物活性机理: Parasympathomimetic

产品相关信息

• 应用领域: Antihypertensive; Sedative

参考文献

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