(Z)-1-(4-((2-((1,3-diacetoxy-2-(acetoxymethyl)propan-2-yl)amino)-2-oxoethyl)carbamoyl)phenyl)-N-(2-methyl-1-octanamidopropan-2-yl)methanimine oxide | 946148-84-1

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: (Z)-1-(4-((2-((1,3-diacetoxy-2-(acetoxymethyl)propan-2-yl)amino)-2-oxoethyl)carbamoyl)phenyl)-N-(2-methyl-1-octanamidopropan-2-yl)methanimine oxide
• CAS: 946148-84-1
• 化学式: C₃₂H₄₈N₄O₁₀
• 分子量: 648.754
• InChiKey: QZSNTLFWIPDEGI-VHFSBPNMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.15
• 重原子数：
  46.0
• 可旋转键数：
  20.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  192.27
• 氢给体数：
  3.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  (Z)-1-(4-((2-((1,3-diacetoxy-2-(acetoxymethyl)propan-2-yl)amino)-2-oxoethyl)carbamoyl)phenyl)-N-(2-methyl-1-octanamidopropan-2-yl)methanimine oxide 在 sodium methylate 甲醇 作用下， 反应 8.0h， 以56%的产率得到1-[4-[[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-methyl-1-(octanoylamino)propan-2-yl]methanimine oxide
  参考文献：
  名称：

  Fine-Tuning the Amphiphilicity:  A Crucial Parameter in the Design of Potent α-Phenyl-N-tert-butylnitrone Analogues

  摘要：

  A new series of hydrophilic, lipophilic, and amphiphilic alpha-phenyl-N-tert-butylnitrone (PBN) derivatives were synthesized to explore the relationship between their hydrophilic-lipophilic properties and antioxidant potency. Very potent protective effects of amphiphilic lactobionamide and tris(hydroxymethyl)aminomethane PBN derivatives were observed in mitochondrial preparations, in cell cultures, and in rotifers exposed to unspecific and mitochondria targeted oxidotoxins.

  DOI：

  10.1021/jm0706968
• 作为产物：
  描述：

  octanoic acid (2-hydroxyamino-2-methyl-propyl)-amide 在 N,N-二异丙基乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 吡啶 、 乙醇 、 二氯甲烷 为溶剂， 反应 120.0h， 生成 (Z)-1-(4-((2-((1,3-diacetoxy-2-(acetoxymethyl)propan-2-yl)amino)-2-oxoethyl)carbamoyl)phenyl)-N-(2-methyl-1-octanamidopropan-2-yl)methanimine oxide
  参考文献：
  名称：

  Fine-Tuning the Amphiphilicity:  A Crucial Parameter in the Design of Potent α-Phenyl-N-tert-butylnitrone Analogues

  摘要：

  A new series of hydrophilic, lipophilic, and amphiphilic alpha-phenyl-N-tert-butylnitrone (PBN) derivatives were synthesized to explore the relationship between their hydrophilic-lipophilic properties and antioxidant potency. Very potent protective effects of amphiphilic lactobionamide and tris(hydroxymethyl)aminomethane PBN derivatives were observed in mitochondrial preparations, in cell cultures, and in rotifers exposed to unspecific and mitochondria targeted oxidotoxins.

  DOI：

  10.1021/jm0706968