Ethyl 4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalene-2-carboxylate

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: Ethyl 4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalene-2-carboxylate
• 英文别名: ethyl 4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalene-2-carboxylate
• 化学式: C₁₉H₂₄O₄
• 分子量: 316.397
• InChiKey: NJOBCYKXKUTRPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  60.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Ethyl 4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalene-2-carboxylate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 生成 4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2(1H)-one
  参考文献：
  名称：

  Synthesis and SAR of novel 1,1-dialkyl-2(1H)-naphthalenones as potent HCV polymerase inhibitors

  摘要：

  A series of gem-dialkyl naphthalenone derivatives with varied alkyl substitutions were synthesized and evaluated according to their structure-activity relationship. This investigation led to the discovery of potent inhibitors of the hepatitis C virus at low nanomolar concentrations in both enzymatic and cell-based HCV genotype la assays. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.088
• 作为产物：
  描述：

  diethyl 2-(2,5-dimethyl-2-phenylhexanoyl)malonate 在 甲烷磺酸 作用下， 反应 18.0h， 生成 Ethyl 4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalene-2-carboxylate
  参考文献：
  名称：

  Synthesis and SAR of novel 1,1-dialkyl-2(1H)-naphthalenones as potent HCV polymerase inhibitors

  摘要：

  A series of gem-dialkyl naphthalenone derivatives with varied alkyl substitutions were synthesized and evaluated according to their structure-activity relationship. This investigation led to the discovery of potent inhibitors of the hepatitis C virus at low nanomolar concentrations in both enzymatic and cell-based HCV genotype la assays. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.088