α-Cyclodextrin-n-Capronsaeure-Komplex | 124214-87-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 糖脂
• 英文名称: α-Cyclodextrin-n-Capronsaeure-Komplex
• CAS: 124214-87-5
• 化学式: C₆H₁₂O₂*C₃₆H₆₀O₃₀
• 分子量: 1089.01
• InChiKey: DGYZPKGYKVPHSQ-HAPKRNSXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -11.4
• 重原子数：
  74.0
• 可旋转键数：
  10.0
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.98
• 拓扑面积：
  512.2
• 氢给体数：
  19.0
• 氢受体数：
  31.0

反应信息

• 作为反应物：
  描述：

  α-Cyclodextrin-n-Capronsaeure-Komplex 在 phosphate buffer 作用下， 以 重水 为溶剂， 生成 己酸 、 α-环糊精
  参考文献：
  名称：

  Thermodynamic and Nuclear Magnetic Resonance Study of the Reactions of α- and β-Cyclodextrin with Acids, Aliphatic Amines, and Cyclic Alcohols

  摘要：

  Titration calorimetry was used to determine equilibrium constants and standard molar enthalpy, Gibbs energy, and entropy changes for the reactions of a series of acids, amines, and cyclic alcohols with alpha- and beta-cyclodextrin. The results have been examined in terms of structural features in the ligands such as the number of alkyl groups, the charge number, the presence of a double bond, branching, and the presence of methyl and methoxy groups. The values of thermodynamic quantities, in particular the standard molar Gibbs energy, correlate well with the structural features in the ligands. These structural correlations can be used for the estimation of thermodynamic quantities for related reactions. Enthalpy-entropy compensation is evident when the individual classes of substances studied herein are considered, but does not hold when these various classes of ligands are considered collectively. The NMR results indicate that the mode of accommodation of the acids and amines in the alpha-cyclodextrin cavity is very similar, but that the 1-methyl groups in 1-methylhexylamine and in 1-methylheptylamine and the N-methyl group in N-methylhexylamine lie outside the alpha-cyclodextrin cavity. This latter finding is consistent with the calorimetric results. Many of the thermodynamic and NMR results can be qualitatively understood in terms of van der Waals forces and hydrophobic effects.

  DOI：

  10.1021/jp962715n
• 作为产物：
  描述：

  己酸 、 α-环糊精 在 phosphate buffer 作用下， 以 水 为溶剂， 生成 α-Cyclodextrin-n-Capronsaeure-Komplex
  参考文献：
  名称：

  α-环糊精与单羧酸在水溶液中相互作用的热力学：在25°C下的量热研究

  摘要：

  摘要研究了环戊二糖（α-环糊精）在水中与C 3至C 12的一元羧酸的相互作用，在25°C的pH值为11.3的磷酸盐缓冲液中量热。当形成复杂形式时，量热法既可以计算焓，也可以计算缔合常数，由此可以得到过程的自由能和熵。对于这些酸，形成1：1的包合物，其特征在于缔合常数的值不随烷基链长度的增加而遵循规则的趋势。提出了一个模型来解释这种异常行为。该缔合通过将客人的烷基链插入宿主的腔中而发生。然而，对于更长的烷基链，两种形式的酸是可能的，每种形式具有不同的常数和焓。

  DOI：

  10.1016/0008-6215(96)00081-x