tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase编号: 61511
• 分子式: C12H19NO3
• 平均质量: 225.28416
• 单一同位素质量: 225.13649347
• SMILES: C(=O)(N1C2CC(=O)CC1CC2)OC(C)(C)C
• Canonical SMILES: O=C1CC2CCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h8-9H,4-7H2,1-3H3
• InChIKey: MENILFUADYEXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC传统名: tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
• 别名: 3-Oxo-8-azabicyclo[3.2.1]octane-8-carboxylic Acid 1,1-Dimethylethyl Ester; 3-Oxo-8-azabicyclo[3.2.1]octane-8-carboxylic Acid tert-Butyl Ester; N-Boc-nortropin-3-one; N-Boc-nortropinone; tert-Butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate; tert-Butyl 8-aza-3-oxobicyclo[3.2.1]octane-8-carboxylate; N-(tert-Butoxycarbonyl)nortropinone; 8-Azabicyclo[3.2.1]octan-3-one, N-BOC protected 97%

登记号

• CAS号: 185099-67-6
• MDL号: MFCD00673779
• PubChem SID: 162027252
• PubChem CID: 2794767

理论计算性质

• Acid pKa: 18.852276
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5986096
• LogD (pH = 7.4): 1.5986096
• Log P: 1.5986096
• 摩尔折射率: 59.0453 cm^3
• 极化性: 23.380445 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 69 - 71°C; 69-71°C; 70-74°C
• 疏水性(logP): 1.83

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT; Irritant/Corrosive
• TSCA收录: false

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - B658750

A 8-azabicyclo[3.2.1]octane derivative useful as opioid receptor modulator.

参考文献

• Blier, P., et al.: J. Clin. Psychiat., 59, 16 (1998)
• Dunlop, J., et al.: J. Pharmacol. Toxicol., 40, 47 (1998)
• Takeuchi, K., et all.: Bioorg. Med. Chem. Lett., 13, 3939 (1998)
• Mewshaw, R., et al.: J. Med. Chem., 47, 3823 (1998)