N,N-bisdecyl-3-[(4-dimethoxymethyl-5-hydroxy-6-methylpyridin-3-yl)methylsulfanyl]propionamide | 868634-95-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N,N-bisdecyl-3-[(4-dimethoxymethyl-5-hydroxy-6-methylpyridin-3-yl)methylsulfanyl]propionamide
• CAS: 868634-95-1
• 化学式: C₃₃H₆₀N₂O₄S
• 分子量: 580.916
• InChiKey: GGMCTEIIEWTWMW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.12
• 重原子数：
  40.0
• 可旋转键数：
  26.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  71.89
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N,N-bisdecyl-3-[(4-dimethoxymethyl-5-hydroxy-6-methylpyridin-3-yl)methylsulfanyl]propionamide 、 碘甲烷 以 乙腈 为溶剂， 反应 5.0h， 以49%的产率得到5-[2-(bisdecylcarbamoyl)ethylsulfanylmethyl]-4-dimethoxymethyl-3-hydroxy-1,2-dimethylpyridinium iodide
  参考文献：
  名称：

  Hydrophobic and electronic factors in the design of dialkylglycine decarboxylase mimics

  摘要：

  The first functional catalytic mimic of the enzyme dialkylglycine decarboxylase is described. This system utilizes a hydrophobically modified polyethylenimine polymer, a pyridoxamine cofactor, and a 2-aryl-2-alkylglycine sacrificial amine source to convert alpha-keto acids to alpha-amino acids at biologically relevant temperatures with multiple turnovers of the pyridoxamine catalyst. The effects of hydrophobic and electronic factors in the 2,2-disubstituted sacrificial amine source and the pyridoxamine catalyst on turnover frequency and turnover number are explored. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.05.019
• 作为产物：
  描述：

  N,N-bisdecyl-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylsulfanyl]propionamide 在 盐酸 、 manganese(IV) oxide 、 对甲苯磺酸 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 6.0h， 生成 N,N-bisdecyl-3-[(4-dimethoxymethyl-5-hydroxy-6-methylpyridin-3-yl)methylsulfanyl]propionamide
  参考文献：
  名称：

  Hydrophobic and electronic factors in the design of dialkylglycine decarboxylase mimics

  摘要：

  The first functional catalytic mimic of the enzyme dialkylglycine decarboxylase is described. This system utilizes a hydrophobically modified polyethylenimine polymer, a pyridoxamine cofactor, and a 2-aryl-2-alkylglycine sacrificial amine source to convert alpha-keto acids to alpha-amino acids at biologically relevant temperatures with multiple turnovers of the pyridoxamine catalyst. The effects of hydrophobic and electronic factors in the 2,2-disubstituted sacrificial amine source and the pyridoxamine catalyst on turnover frequency and turnover number are explored. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.05.019