(5-甲酰基-2-萘)氨基甲酸叔丁酯 | 685902-48-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 中文名称: (5-甲酰基-2-萘)氨基甲酸叔丁酯
• 英文名称: (5-formylnaphthalen-2-yl)carbamic acid tert-butyl ester
• 英文别名: Tert-butyl (5-formyl-2-naphthyl)carbamate；tert-butyl N-(5-formylnaphthalen-2-yl)carbamate
• CAS: 685902-48-1
• 化学式: C₁₆H₁₇NO₃
• 分子量: 271.316
• InChiKey: NCUHELDNTPDJQW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (5-甲酰基-2-萘)氨基甲酸叔丁酯 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 2.0h， 生成 [5-(羟基甲基)-2-萘基]-氨基甲酸叔丁酯
  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：

  5-溴-2-萘甲酸甲酯 在 吡啶 、 sodium hydroxide 、 叠氮磷酸二苯酯 、 三乙胺 作用下， 以 甲醇 、 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 反应 80.0h， 生成 (5-甲酰基-2-萘)氨基甲酸叔丁酯
  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