异喹啉-7-基-乙酸 | 188111-64-0

• 物质功能分类: 医药中间体 - 异喹啉类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 中文名称: 异喹啉-7-基-乙酸
• 英文名称: Isoquinolin-7-yl-acetic acid
• 英文别名: 2-(Isoquinolin-7-yl)acetic acid；2-isoquinolin-7-ylacetic acid
• CAS: 188111-64-0
• 化学式: C₁₁H₉NO₂
• 分子量: 187.198
• InChiKey: AZJFHYRZQJSTGS-UHFFFAOYSA-N

物化性质

• 沸点：
  405.7±20.0 °C(Predicted)
• 密度：
  1.297±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  异喹啉-7-基-乙酸 在 硼烷四氢呋喃络合物 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 为溶剂， 反应 23.0h， 生成 N-[2-(Isoquinolin-7-yl)ethyl]-N-[(R)-(+)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylmethyl]-N-methylamine
  参考文献：
  名称：

  Structure−Activity Studies for a Novel Series of N-(Arylethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-N-methylamines Possessing Dual 5-HT Uptake Inhibiting and α₂-Antagonistic Activities

  摘要：

  In search of an alpha(2)-antagonist/5-HT uptake inhibitor as a potential new class of antidepressant with a more rapid onset of action, compound 3 was prepared and observed to possess high affinity for the alpha(2)-receptor (K-i = 6.71 nM) and the 5-HT uptake site (20.6 nM). A series of tertiary amine analogs of 3 were synthesized and assayed for their affinity at both the alpha(2)-receptor and the 5-HT uptake site. The structure-activity relationship reveals that a variety of structural modifications to the arylethyl fragment are possible with retention of this dual activity. On the tetralin portion, 5-OMe substitution and the (R) stereochemistry at C-l are optimal with alternate substitutions producing compounds retaining high affinity for the alpha(2)-receptor but lacking affinity for the 5-HT uptake site. Data for several rigidified 5-O-alkyl analogs suggests that the favored orientation of the oxygen lone pairs may be away from the g-position of the tetralin.

  DOI：

  10.1021/jm960723m

文献信息

• Thrombin inhibitors
  申请人：——

  公开号：US20020006923A1

  公开（公告）日：2002-01-17

  Compounds of the invention are useful in inhibiting thrombin and associated thrombotic occlusions and are selected from the group consisting of: 1 or a pharmaceutically acceptable salt thereof, wherein T is selected from the group consisting of 2 D, E, F, G, H, I, and J are independently N or CY 1 , provided that the number of such variables D, E, F, G, H, I, and J representing N is 0, 1, or 2; K, L, M and Q are independently NH or CY 1 Y 2 , provided that the number of such variables D, E, F, K, L, M, and Q representing N is 0, 1, or 2; Y 1 and Y 2 are independently selected from the group consisting of hydrogen, C 1-4 alkyl, halogen, anino, or hydroxy; A is 3

  发明中的化合物在抑制凝血酶和相关血栓闭塞方面很有用，选择自以下组合的一种：1或其药用盐，其中T选自D、E、F、G、H、I和J的组合，这些变量D、E、F、G、H、I和J代表N的数量为0、1或2；K、L、M和Q独立地为NH或CY1Y2，这些变量D、E、F、K、L、M和Q代表N的数量为0、1或2；Y1和Y2独立地选自氢、C1-4烷基、卤素、氨基或羟基的组合；A为3。
• QUINOLYNYLMETHYLIMIDIZOLES AS THERAPEUTIC AGENTS
  申请人：Heidelbaugh Todd M.

  公开号：US20100113516A1

  公开（公告）日：2010-05-06

  Disclosed herein is a compound of the formula (I):(I). Therapeutic methods, compositions and medicaments related thereto are also disclosed.

  本文披露了一种式(I)的化合物：(I)。还披露了与该化合物有关的治疗方法、组合物和药物。
• THROMBIN INHIBITORS
  申请人：Merck & Co., Inc.

  公开号：EP1267876A1

  公开（公告）日：2003-01-02
• US6534510B2
  申请人：——

  公开号：US6534510B2

  公开（公告）日：2003-03-18
• US7868020B2
  申请人：——

  公开号：US7868020B2

  公开（公告）日：2011-01-11