7-((R)-2-Benzyloxy-1-hydroxymethyl-ethylcarbamoyl)-heptanoic acid methyl ester | 911437-83-7

• 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: 7-((R)-2-Benzyloxy-1-hydroxymethyl-ethylcarbamoyl)-heptanoic acid methyl ester
• CAS: 911437-83-7
• 化学式: C₁₉H₂₉NO₅
• 分子量: 351.443
• InChiKey: ZBWBLOALTVOBGK-QGZVFWFLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.19
• 重原子数：
  25.0
• 可旋转键数：
  13.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  84.86
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  7-((R)-2-Benzyloxy-1-hydroxymethyl-ethylcarbamoyl)-heptanoic acid methyl ester 在 4-二甲氨基吡啶 、 lithium hydroxide 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 三氯化硼 、 potassium carbonate 、 三乙胺 、 4,4'-二氨基二苯乙烯-2,2'-二磺酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 7-((S)-4-Hydroxymethyl-4,5-dihydro-oxazol-2-yl)-heptanoic acid phenylamide
  参考文献：
  名称：

  Exploring alternative Zn-binding groups in the design of HDAC inhibitors: Squaric acid, N-hydroxyurea, and oxazoline analogues of SAHA

  摘要：

  Analogues of suberoylanilide hydroxamic acid (SAHA) were prepared by replacing the Zn-binding group with squaric acid, N-hydroxyurea, and 4-hydroxymethyl oxazoline units, also varying the length of the aliphatic chain. No inhibitory activity on HDAC was observed below 1.0 mu M and no cytotoxic activity on different tumor cell lines was seen below 20.0 mu M. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.090
• 作为产物：
  描述：

  在 4-二甲氨基吡啶 、 四丁基氟化铵 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 7-((R)-2-Benzyloxy-1-hydroxymethyl-ethylcarbamoyl)-heptanoic acid methyl ester
  参考文献：
  名称：

  Exploring alternative Zn-binding groups in the design of HDAC inhibitors: Squaric acid, N-hydroxyurea, and oxazoline analogues of SAHA

  摘要：

  Analogues of suberoylanilide hydroxamic acid (SAHA) were prepared by replacing the Zn-binding group with squaric acid, N-hydroxyurea, and 4-hydroxymethyl oxazoline units, also varying the length of the aliphatic chain. No inhibitory activity on HDAC was observed below 1.0 mu M and no cytotoxic activity on different tumor cell lines was seen below 20.0 mu M. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.090