[3-[[8-[[3-[[3-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methoxy]-5-(3-methylbutoxy)phenyl]methoxy]-2-oxoquinolin-1-yl]methyl]phenyl] acetate | 299217-26-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: [3-[[8-[[3-[[3-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methoxy]-5-(3-methylbutoxy)phenyl]methoxy]-2-oxoquinolin-1-yl]methyl]phenyl] acetate
• CAS: 299217-26-8
• 化学式: C₄₈H₅₆N₄O₁₀
• 分子量: 848.993
• InChiKey: BGTRKAHLFSDAOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.79
• 重原子数：
  62.0
• 可旋转键数：
  14.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  165.01
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  [3-[[8-[[3-[[3-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methoxy]-5-(3-methylbutoxy)phenyl]methoxy]-2-oxoquinolin-1-yl]methyl]phenyl] acetate 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以75%的产率得到tert-butyl (NE)-N-[[3-[[3-[[1-[(3-hydroxyphenyl)methyl]-2-oxoquinolin-8-yl]oxymethyl]-5-(3-methylbutoxy)phenoxy]methyl]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
  参考文献：
  名称：

  Dendroid Peptide Structural Mimetics of ω-Conotoxin MVIIA based on a 2(1H)-Quinolinone Core

  摘要：

  Three mimetics of the peptide omega-Conotoxin MVIIA have been synthesised following the dendroid approach. The three key central amino acids of the natural peptide are mimicked by phenylguanidine (arginine), isopentyl (leucine) and aryl alcohol (tyrosine) attached to a quinolinone core at the 1- and 8-positions. The derivatives are designed to position these key groups in similar spatial orientation to that of the natural peptide in a structure that will have limited conformational flexibility. Key steps of the syntheses involve selective N-alkylation of quinolinone derivatives and guanylation of aryl amines. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)00179-4
• 作为产物：
  描述：

  3-(溴甲基)苯基氨基甲酸叔丁酯 在 氢氧化钾 、 18-冠醚-6 、 四溴化碳 、 四丁基碘化铵 、 potassium carbonate 、 三乙胺 、 三苯基膦 、 三氟乙酸 、 mercury dichloride 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 丙酮 、 甲苯 为溶剂， 反应 37.0h， 生成 [3-[[8-[[3-[[3-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methoxy]-5-(3-methylbutoxy)phenyl]methoxy]-2-oxoquinolin-1-yl]methyl]phenyl] acetate
  参考文献：
  名称：

  Dendroid Peptide Structural Mimetics of ω-Conotoxin MVIIA based on a 2(1H)-Quinolinone Core

  摘要：

  Three mimetics of the peptide omega-Conotoxin MVIIA have been synthesised following the dendroid approach. The three key central amino acids of the natural peptide are mimicked by phenylguanidine (arginine), isopentyl (leucine) and aryl alcohol (tyrosine) attached to a quinolinone core at the 1- and 8-positions. The derivatives are designed to position these key groups in similar spatial orientation to that of the natural peptide in a structure that will have limited conformational flexibility. Key steps of the syntheses involve selective N-alkylation of quinolinone derivatives and guanylation of aryl amines. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)00179-4