| 146651-52-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• CAS: 146651-52-7
• 化学式: C₃₃H₃₅NO₇
• 分子量: 557.643
• InChiKey: YXXPPNJZHFTXGZ-VZRBIBDDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.52
• 重原子数：
  41.0
• 可旋转键数：
  13.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  111.16
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 吡啶 、 氯化亚砜 作用下， 生成 (1R,5S,7R)-1,5,7-Tris-benzyloxymethyl-2,4-dioxo-3-aza-bicyclo[3.3.1]nonane-7-carboxylic acid phenylamide
  参考文献：
  名称：

  Molecular recognition in water: new receptors for adenine derivatives

  摘要：

  DOI：

  10.1021/ja00055a066
• 作为产物：
  描述：

  苄基氯甲基醚 在 氢氧化钾 、 ammonium hydroxide 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 乙醇 、 xylene 为溶剂， 反应 7.25h， 生成
  参考文献：
  名称：

  Water-Soluble Receptors for Cyclic-AMP and Their Use for Evaluating Phosphate-Guanidinium Interactions

  摘要：

  A water-soluble receptor for adenosine derivatives was synthesized for the study of molecular recognition in aqueous solution. The modular receptor makes use of hydrophobic interactions, Watson-Crick and Hoogsteen hydrogen-bonding, and a phosphate-guanidinium electrostatic interaction to bind cyclic adenosine monophosphates. Measured binding affinities of 2',3/-cAMP are -3.65 and -3.26 kcal/mol at 51 and 501 mM ionic strength, respectively (H2O/D2O solution at 10 degrees C, pH 6.0). The phosphate-guanidinium interaction in this system is estimated to contribute on average 0.6 kcal/mol (51 mM ionic strength) and 0.3 kcal/mol (501 mM ionic strength) to binding. The maximum value of a phosphate-guanidinium electrostatic interaction is estimated to be 2.4 kcal/mol in water.

  DOI：

  10.1021/ja00087a013

文献信息

• Convergent functional groups XIV. Synthesis and binding studies of new molecular clefts for recognition and catalysis
  作者：Roland J. Pieters、Julius Rebek

  DOI：10.1002/recl.19931120604

  日期：——

  Two new molecular clefts have been synthesized, both containing an adenine receptor portion and a metal-binding site. The binding of adenine derivatives was evaluated in CDCl3, acetone-d6 and water using NMR titrations. Base-paired hydrogen-bonded complexes are formed in all three solvents, but structural differences in the complexes are also observed. The CuII binding ability was established using

  已经合成了两个新的分子裂缝，它们都包含腺嘌呤受体部分和金属结合位点。使用NMR滴定法在CDCl 3，丙酮-d 6和水中评估腺嘌呤衍生物的结合。在所有三种溶剂中均会形成碱基配对的氢键配合物，但也观察到配合物的结构差异。使用紫外光谱确定了Cu II的结合能力。