t-butyl [2-(1-aminoisoquinoline-7-yloxy)ethyl]carbamate | 244257-53-2

• 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
• 英文名称: t-butyl [2-(1-aminoisoquinoline-7-yloxy)ethyl]carbamate
• 英文别名: tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
• CAS: 244257-53-2
• 化学式: C₁₆H₂₁N₃O₃
• 分子量: 303.361
• InChiKey: QPMQRUCGGZMIFN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  86.5
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  t-butyl [2-(1-aminoisoquinoline-7-yloxy)ethyl]carbamate 在 TEA 、 三氟乙酸 作用下， 以 二氯甲烷 、 苯 为溶剂， 生成 1-amino-7-{2-[5-(2'-aminosulfonyl)phenyl-1-oxoisoindolin-2-yl]ethoxy}isoquinoline
  参考文献：
  名称：

  Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors

  摘要：

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00234-2
• 作为产物：
  描述：

  7-羟基异喹啉 在 间氯过氧苯甲酸 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 生成 t-butyl [2-(1-aminoisoquinoline-7-yloxy)ethyl]carbamate
  参考文献：
  名称：

  Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors

  摘要：

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00234-2

文献信息

• Aminoisoquinoline derivatives
  申请人：Ajinomoto Co., Inc.

  公开号：US06825181B1

  公开（公告）日：2004-11-30

  Aminoisoquinoline derivatives of the following formulae or analogs thereof and pharmaceutically acceptable salts thereof are provided. These compounds have an excellent effect of inhibiting activated blood-coagulation factor X, and they are useful as anticoagulants or agents for preventing or treating thrombi or emboli.

  提供以下公式或其类似物和其药学上可接受的盐的氨基异喹啉衍生物。这些化合物具有出色的抑制活化血凝因子X的效果，它们可用作抗凝剂或预防或治疗血栓或栓塞的药物。
• EP1065200
  申请人：——

  公开号：——

  公开（公告）日：——
• Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors
  作者：Penglie Zhang、Jingmei F Zuckett、John Woolfrey、Katherine Tran、Brian Huang、Paul Wong、Uma Sinha、Gary Park、Andrea Reed、John Malinowski、Stan Hollenbach、Robert M Scarborough、Bing-Yan Zhu

  DOI：10.1016/s0960-894x(02)00234-2

  日期：2002.6

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.