3-amino-4-cyclobutyl-2-hydroxybutanamide hydrochloride

• ChemBase编号: 160176
• 分子式: C8H17ClN2O2
• 平均质量: 208.68578
• 单一同位素质量: 208.09785547
• SMILES: NC(C(C(=O)N)O)CC1CCC1.Cl
• Canonical SMILES: NC(C(C(=O)N)O)CC1CCC1.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c9-6(7(11)8(10)12)4-5-2-1-3-5;/h5-7,11H,1-4,9H2,(H2,10,12);1H
• InChIKey: RPOOMVSVQPMDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-4-cyclobutyl-2-hydroxybutanamide hydrochloride
• IUPAC传统名: 3-amino-4-cyclobutyl-2-hydroxybutanamide hydrochloride
• 别名: β-Amino-α-hydroxycyclobutanebutanamide Hydrochloride

登记号

• CAS号: 394735-23-0
• PubChem SID: 162254311
• PubChem CID: 11344812

理论计算性质

• Acid pKa: 12.615582
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.6160889
• LogD (pH = 7.4): -2.1605191
• Log P: -0.78103596
• 摩尔折射率: 44.7544 cm^3
• 极化性: 18.112263 Å^3
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A611230

An intermediate in the preparation of HCV NS3 serine protease inhibitor Boceprevir (B674500).

参考文献

• Arasappan, A. et al.: J. Med. Chem., 52, 2806 (2009)
• Venkatraman, S. et al.: Bioorg. Med. Chem., 17, 4486 (2009)