8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 175726
• 分子式: C7H13NO
• 平均质量: 127.18422
• 单一同位素质量: 127.09971404
• SMILES: C12CCC(N1)CC(O)C2
• Canonical SMILES: OC1CC2CCC(C1)N2
• InChI: InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2
• InChIKey: YYMCYJLIYNNOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: 8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-Azabicyclo[3.2.1]octan-3-ol; 1αH,5αH-Nortropan-3α-ol; 3α-Nortropanol; N-Demethyltropine; NSC 72850; Nortropenol; Nortropin; Tropigenin; Tropigenine; Nortropine; 8-azabicyclo[3.2.1]octan-3-ol

登记号

• CAS号: 538-09-0
• MDL号: MFCD16664490
• PubChem SID: 164231636
• PubChem CID: 68147

理论计算性质

• Acid pKa: 15.161619
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.5869532
• LogD (pH = 7.4): -3.3273478
• Log P: -0.34948727
• 摩尔折射率: 35.2991 cm^3
• 极化性: 14.310322 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Light Tan Solid
• 熔点: 108-110°C
• 疏水性(logP): -0.838

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - N845700

A metabolite of Atropine.

参考文献

• Hattori, M., et al.: Chem. Pharm. Bull., 33, 3838 (1985)
• Dogterom, P., et al.: Drug Metab. Dispos., 21, 699 (1985)
• Cherkaoui, S., et al.: J. Pharm. Biomed. Anal., 17, 1167 (1985)
• Bo, T., et al.: J. Pharm. Biomed. Anal., 31, 885 (1985)
• Liu, G., et al.: