{5-[(E)-2-(8-Chloro-quinolin-2-yl)-vinyl]-naphthalen-2-yl}-carbamic acid tert-butyl ester | 685902-70-9

• 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: {5-[(E)-2-(8-Chloro-quinolin-2-yl)-vinyl]-naphthalen-2-yl}-carbamic acid tert-butyl ester
• CAS: 685902-70-9
• 化学式: C₂₆H₂₃ClN₂O₂
• 分子量: 430.934
• InChiKey: GWCIZCIMRDELQO-ZRDIBKRKSA-N

物化性质

• 沸点：
  570.4±40.0 °C(Predicted)
• 密度：
  1.286±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.56
• 重原子数：
  31.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  51.22
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  {5-[(E)-2-(8-Chloro-quinolin-2-yl)-vinyl]-naphthalen-2-yl}-carbamic acid tert-butyl ester 在 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 N-[5-[(E)-2-(8-chloro-2-quinolyl)vinyl]-2-naphthyl]-1,1,1-trifluoro-methanesulfonamide
  参考文献：
  名称：

  Design and Syntheses of 1,6-Naphthalene Derivatives as Selective HCMV Protease Inhibitors

  摘要：

  Through high throughput screening of various libraries, substituted styryl naphthalene 6 was identified as an HCMV protease inhibitor. Optimization of various regions of the lead molecule using parallel synthesis resulted in 1,6-substituted naphthalenes 19d-i. These compounds displayed good potency and were selective over elastase, trypsin, and chymotrypsin. The optimization approach on lead compound 6 in three different regions of the molecule using parallel solution-phase synthesis and the corresponding SAR are discussed in detail.

  DOI：

  10.1021/jm030540h
• 作为产物：
  描述：

  2-甲基-2-丙基(5-氰基-2-萘基)氨基甲酸酯 在 吡啶 作用下， 以 四氢呋喃 、 溶剂黄146 为溶剂， 反应 2.0h， 生成 {5-[(E)-2-(8-Chloro-quinolin-2-yl)-vinyl]-naphthalen-2-yl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Design and Syntheses of 1,6-Naphthalene Derivatives as Selective HCMV Protease Inhibitors

  摘要：

  Through high throughput screening of various libraries, substituted styryl naphthalene 6 was identified as an HCMV protease inhibitor. Optimization of various regions of the lead molecule using parallel synthesis resulted in 1,6-substituted naphthalenes 19d-i. These compounds displayed good potency and were selective over elastase, trypsin, and chymotrypsin. The optimization approach on lead compound 6 in three different regions of the molecule using parallel solution-phase synthesis and the corresponding SAR are discussed in detail.

  DOI：

  10.1021/jm030540h