1-(4-benzyloxyphenoxy)-8-[2-(N-tert-butoxycarbonylamino)-2-phenyl-1-ethyloxy]octane | 943151-77-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-(4-benzyloxyphenoxy)-8-[2-(N-tert-butoxycarbonylamino)-2-phenyl-1-ethyloxy]octane
• 英文别名: tert-butyl N-[(1S)-1-phenyl-2-[8-(4-phenylmethoxyphenoxy)octoxy]ethyl]carbamate
• CAS: 943151-77-7
• 化学式: C₃₄H₄₅NO₅
• 分子量: 547.735
• InChiKey: DOKQGURLWKOVID-JGCGQSQUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  40
• 可旋转键数：
  19
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 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)-2-phenyl-1-ethyloxy]octane 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以85.2%的产率得到1-(4-benzyloxyphenoxy)-8-(2-amino-2-phenyl-1-ethyloxy)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：

  8-(4-benzyloxyphenoxy)octan-1-ol 在 2,6-二甲基吡啶 、 sodium hydride 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 生成 1-(4-benzyloxyphenoxy)-8-[2-(N-tert-butoxycarbonylamino)-2-phenyl-1-ethyloxy]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