1-(4-benzyloxyphenoxy)-8-[2-(N-tert-butoxycarbonylamino)-3-phenyl-1-propyloxy]octane | 519186-19-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(4-benzyloxyphenoxy)-8-[2-(N-tert-butoxycarbonylamino)-3-phenyl-1-propyloxy]octane
• 英文别名: tert-butyl N-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]carbamate
• CAS: 519186-19-7
• 化学式: C₃₅H₄₇NO₅
• 分子量: 561.762
• InChiKey: RGTYEKHRXJJUJV-HKBQPEDESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  41
• 可旋转键数：
  20
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  66
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(4-benzyloxyphenoxy)-8-[2-(N-tert-butoxycarbonylamino)-3-phenyl-1-propyloxy]octane 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以94.3%的产率得到1-(4-benzyloxyphenoxy)-8-(2-amino-3-phenyl-1-propyloxy)octane
  参考文献：
  名称：

  Antibacterial Nicotinamide Adenine Dinucleotide Synthetase Inhibitors:  Amide- and Ether-Linked Tethered Dimers with α-Amino Acid End Groups

  摘要：

  Tethered dimers incorporating natural alpha-amino acid end groups were synthesized, including examples in which the previously reported esterase-sensitive ester linker was replaced with more stable amide or ether linkers. These compounds remained effective both as inhibitors of NAD synthetase and as potent antibacterial agents for Gram-positive strains. Studies on nonspecific effects, including detergent properties and promiscuous inhibition, suggested little contribution to observed activities.

  DOI：

  10.1021/jm061349l
• 作为产物：
  描述：

  4-苄氧基苯酚 在 2,6-二甲基吡啶 、 sodium hydride 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.33h， 生成 1-(4-benzyloxyphenoxy)-8-[2-(N-tert-butoxycarbonylamino)-3-phenyl-1-propyloxy]octane
  参考文献：
  名称：

  Antibacterial Nicotinamide Adenine Dinucleotide Synthetase Inhibitors:  Amide- and Ether-Linked Tethered Dimers with α-Amino Acid End Groups

  摘要：

  Tethered dimers incorporating natural alpha-amino acid end groups were synthesized, including examples in which the previously reported esterase-sensitive ester linker was replaced with more stable amide or ether linkers. These compounds remained effective both as inhibitors of NAD synthetase and as potent antibacterial agents for Gram-positive strains. Studies on nonspecific effects, including detergent properties and promiscuous inhibition, suggested little contribution to observed activities.

  DOI：

  10.1021/jm061349l