8-benzyl-8-azabicyclo[3.2.1]octan-3-one

• ChemBase编号: 87326
• 分子式: C14H17NO
• 平均质量: 215.29088
• 单一同位素质量: 215.13101417
• SMILES: N1(C2CC(=O)CC1CC2)Cc1ccccc1
• Canonical SMILES: O=C1CC2CCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: RSUHKGOVXMXCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-8-azabicyclo[3.2.1]octan-3-one
• IUPAC传统名: 8-benzyl-8-azabicyclo[3.2.1]octan-3-one
• 别名: N-Benzyltropinone; 8-Benzyl-8-azabicyclo[3.2.1]octan-3-one; 8-Aza-8-benzylbicyclo[3,2,1]octan-3-one; 8-Benzylnortropan-3-one; 8-Benzyl-1αH,5αH-nortropan-3-one; 8-Benzyl-3-nortropanone; 8-Benzyl-8-azabicyclo[3.2.1]octan-3-one; N-Benzyl Nortropinone

登记号

• CAS号: 28957-72-4
• MDL号: MFCD00151640
• PubChem SID: 162074433
• PubChem CID: 119846

理论计算性质

• Acid pKa: 18.179075
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.61108047
• LogD (pH = 7.4): 1.0905402
• Log P: 2.4229376
• 摩尔折射率: 63.9575 cm^3
• 极化性: 25.213005 Å^3
• 极化表面积: 20.31 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; Dichloromethane; Methanol
• 外观: Off-White to Pale Yellow Low-Melting Solid
• 熔点: 28-29°C; 28-29°C
• 沸点: 134-137°C/0.4 mm
• 疏水性(logP): 2.14

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%

详细说明

Toronto Research Chemicals - B285810

An intermediate for the preparation of β-Cocaine, opioid receptor antagonists, and CCR-5 receptor antagonists

参考文献

• Clarke, R.L., et al.: J. Med. Chem., 18, 102 (1975)
• Gilbert, A.M., et al.: Bioorg. Med. Chem. Lett., 14, 515 (1975)
• Armour, D.R., et al.: Chem. Biol. Drug Des., 67, 305 (1975)