6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonic acid | 184041-95-0

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonic acid
• CAS: 184041-95-0
• 化学式: C₂₉H₃₇NO₄SSi
• 分子量: 523.769
• InChiKey: YUSJEFCZFHABRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.05
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  84
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonic acid 在 吡啶 、 TEA 、 四丁基氟化铵 、 二甲基亚砜 、 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙腈 为溶剂， 生成 N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-6-(2-oxoethyl)-2,4-dihydro-1H-quinoline-8-sulfonamide
  参考文献：
  名称：

  the design and synthesis of thrombin inhibitors: the introduction of in vivo efficacy and oral bioavailability into benzthiazolylalanine inhibitors

  摘要：

  The further optimisation of the novel lead compound CGH752 (Fig. 1) is described. By introducing various substituents into the 6-position of the 3,3-dimethyltetrahydroquinoline (DMTHQS) ring we have been able to favourably affect the in vitro and in vivo activity, and the pharmacokinetics of such compounds. One of the inhibitors synthesised (CGH1484) is bioavailable and shows efficacy in animal models of thrombosis. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00283-3
• 作为产物：
  描述：

  二甲基丙二酸 在 吡啶 、 咪唑 、 lithium aluminium tetrahydride 、 三氯化铝 、 氯化亚砜 、 甲烷磺酸 、 三氧化硫 、 phosphorus pentoxide 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 生成 6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonic acid
  参考文献：
  名称：

  the design and synthesis of thrombin inhibitors: the introduction of in vivo efficacy and oral bioavailability into benzthiazolylalanine inhibitors

  摘要：

  The further optimisation of the novel lead compound CGH752 (Fig. 1) is described. By introducing various substituents into the 6-position of the 3,3-dimethyltetrahydroquinoline (DMTHQS) ring we have been able to favourably affect the in vitro and in vivo activity, and the pharmacokinetics of such compounds. One of the inhibitors synthesised (CGH1484) is bioavailable and shows efficacy in animal models of thrombosis. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00283-3