3-(4-Isopropoxy-3-trifluoromethyl-benzoylamino)-8,8-dimethyl-7,8-dihydro-5H-[1,6]naphthyridine-6-carboxylic acid tert-butyl ester | 647010-83-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 3-(4-Isopropoxy-3-trifluoromethyl-benzoylamino)-8,8-dimethyl-7,8-dihydro-5H-[1,6]naphthyridine-6-carboxylic acid tert-butyl ester
• CAS: 647010-83-1
• 化学式: C₂₆H₃₂F₃N₃O₄
• 分子量: 507.553
• InChiKey: KYCPHVCOGSRQGE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.17
• 重原子数：
  36.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  80.76
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-(4-Isopropoxy-3-trifluoromethyl-benzoylamino)-8,8-dimethyl-7,8-dihydro-5H-[1,6]naphthyridine-6-carboxylic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 N-(8,8-Dimethyl-5,6,7,8-tetrahydro[1,6]naphthyridin-3-yl)-4-iso-propoxy-3-trifluoromethylbenzamide
  参考文献：
  名称：

  The design of 8,8-Dimethyl[1,6]naphthyridines as potential anticonvulsant agents

  摘要：

  Starting from a series of 7-linked tetrahydroisoquinoline derivatives, as exemplified by SB-270664, a new series of 8,8-dimethylnaphthyridine compounds has been identified. SAR studies around these attractive leads have provided compounds such as 12 which display excellent anticonvulsant activity and an encouraging pharmacokinetic profile in vivo. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00288-9
• 作为产物：
  描述：

  3-甲基-2-丁酮 在 palladium on activated charcoal 盐酸 、 氨 、 氢气 、 三乙胺 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 10.0h， 生成 3-(4-Isopropoxy-3-trifluoromethyl-benzoylamino)-8,8-dimethyl-7,8-dihydro-5H-[1,6]naphthyridine-6-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  The design of 8,8-Dimethyl[1,6]naphthyridines as potential anticonvulsant agents

  摘要：

  Starting from a series of 7-linked tetrahydroisoquinoline derivatives, as exemplified by SB-270664, a new series of 8,8-dimethylnaphthyridine compounds has been identified. SAR studies around these attractive leads have provided compounds such as 12 which display excellent anticonvulsant activity and an encouraging pharmacokinetic profile in vivo. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00288-9