(8-Chloro-5-ethyl-1-propyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid | 824957-56-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: (8-Chloro-5-ethyl-1-propyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid
• 英文别名: 2-(8-chloro-5-ethyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
• CAS: 824957-56-4
• 化学式: C₁₈H₂₂ClNO₃
• 分子量: 335.831
• InChiKey: OSAMVFGPESOETD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  62.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (8-Chloro-5-ethyl-1-propyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid 生成 ((R)-8-Chloro-5-ethyl-1-propyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid 、 ((S)-8-Chloro-5-ethyl-1-propyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid
  参考文献：
  名称：

  Discovery of Pyrano[3,4-b]indoles as Potent and Selective HCV NS5B Polymerase Inhibitors

  摘要：

  A novel series of HCV NS5B RNA-dependent RNA polymerase inhibitors containing a pyrano-[3,4-b]indole scaffold is described leading to the discovery of compound 16, a highly potent and selective inhibitor that is active in the replicon system.

  DOI：

  10.1021/jm0401255
• 作为产物：
  描述：

  丁酰乙酸乙酯 在 sodium hydroxide 、 三氟化硼乙醚 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 (8-Chloro-5-ethyl-1-propyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid
  参考文献：
  名称：

  Discovery of Pyrano[3,4-b]indoles as Potent and Selective HCV NS5B Polymerase Inhibitors

  摘要：

  A novel series of HCV NS5B RNA-dependent RNA polymerase inhibitors containing a pyrano-[3,4-b]indole scaffold is described leading to the discovery of compound 16, a highly potent and selective inhibitor that is active in the replicon system.

  DOI：

  10.1021/jm0401255

文献信息

• Discovery of Pyrano[3,4-<i>b</i>]indoles as Potent and Selective HCV NS5B Polymerase Inhibitors
  作者：Ariamala Gopalsamy、Kitae Lim、Gregory Ciszewski、Kaapjoo Park、John W. Ellingboe、Jonathan Bloom、Shabana Insaf、Janis Upeslacis、Tarek S. Mansour、Girija Krishnamurthy、Murthy Damarla、Yelena Pyatski、Douglas Ho、Anita Y. M. Howe、Mark Orlowski、Boris Feld、John O'Connell

  DOI：10.1021/jm0401255

  日期：2004.12.1

  A novel series of HCV NS5B RNA-dependent RNA polymerase inhibitors containing a pyrano-[3,4-b]indole scaffold is described leading to the discovery of compound 16, a highly potent and selective inhibitor that is active in the replicon system.