| 774604-08-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 774604-08-9
• 化学式: C₁₈H₂₈N₂O*C₄₂H₇₀O₃₅*ClH
• 分子量: 1459.89
• InChiKey: MFJXDKDODAZDCU-QEJSXMIFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -10.91
• 重原子数：
  99.0
• 可旋转键数：
  12.0
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  586.39
• 氢给体数：
  22.0
• 氢受体数：
  37.0

反应信息

• 作为产物：
  描述：

  盐酸布比卡因 、 β-环糊精 以 water-d2 为溶剂， 生成
  参考文献：
  名称：

  Phase solubility, 1H NMR and molecular modelling studies of bupivacaine hydrochloride complexation with different cyclodextrin derivates

  摘要：

  A novel method, which simultaneously exploits experimental (NMR) and theoretically calculated data obtained by a molecular modelling technique, was proposed, to obtain deeper insight into inclusion geometry and possible stereoselective binding of bupivacaine hydrochloride with selected cyclodextrin derivatives. Sulphobuthylether-beta-cyclodextrin and water soluble polymeric beta-cyclodextrin demonstrated to be the best complexing agents for the drug, resulting in formation of the most stable inclusion complexes with the highest increase in aqueous drug solubility. The drug-carrier binding modes with these cyclodextrins and phenomena which may be directly related to the higher stability and better aqueous solubility of complexes formed were discussed in details. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.cplett.2010.10.046