methyl (2R,3R,4R)-4-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-3-hydroxyoxetane-2-carboxylate | 1354052-19-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羟基酸及其衍生物
• 英文名称: methyl (2R,3R,4R)-4-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-3-hydroxyoxetane-2-carboxylate
• CAS: 1354052-19-9
• 化学式: C₁₃H₂₂N₄O₄
• 分子量: 298.342
• InChiKey: SBXYLLKVMUYRGK-IJLUTSLNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  89.7
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  N,N-二乙氨基炔丙胺甲酸盐 、 methyl 2,4-anhydro-5-azido-5-deoxy-D-ribonate 在 copper(ll) sulfate pentahydrate 、 sodium ascorbate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以66%的产率得到methyl (2R,3R,4R)-4-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-3-hydroxyoxetane-2-carboxylate
  参考文献：
  名称：

  Libraries on Oxetane δ-Amino Acid Scaffolds: Syntheses and Evaluation of Physicochemical and Metabolic Properties

  摘要：

  Oxetane delta-amino acids were investigated as scaffolds to generate oxetane-based libraries. As pharmacophores, oxadiazoles and triazoles were built up on the scaffolds. Important physicochemical properties of target compounds were predicted in silico, and some physicochemical (solubility, logD, pKa values, permeation through artificial membranes) and metabolic (intrinsic clearance) properties were determined experimentally. The compounds synthesized exhibited the desired ADMETox properties. From an in silico point of view, this work adds valuable information for the refinement of prediction tools.

  DOI：

  10.1080/07328303.2011.609627