Ethyl 4-(3,3-dimethylbutyl)-4-methyl-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-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalene-2-carboxylate
• 英文别名: ethyl 4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalene-2-carboxylate
• 化学式: C₂₀H₂₆O₄
• 分子量: 330.424
• InChiKey: KNHUZJLQFZFION-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 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-(3,3-dimethylbutyl)-4-methyl-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 1-(3,3-dimethylbutyl)-4-hydroxy-1-methylnaphthalen-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-(2,5,5-trimethyl-2-phenylhexanoyl)malonate 在 甲烷磺酸 作用下， 反应 18.0h， 生成 Ethyl 4-(3,3-dimethylbutyl)-4-methyl-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

文献信息

• Synthesis and SAR of novel 1,1-dialkyl-2(1H)-naphthalenones as potent HCV polymerase inhibitors
  作者：Todd D. Bosse、Daniel P. Larson、Rolf Wagner、Doug K. Hutchinson、Todd W. Rockway、Warren M. Kati、Yaya Liu、Sherie Masse、Tim Middleton、Hongmei Mo、Debra Montgomery、Wen Jiang、Gennadiy Koev、Dale J. Kempf、Akhter Molla

  DOI：10.1016/j.bmcl.2007.11.088

  日期：2008.1

  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.