3-(acetoxymethyl)-6-methyl-N-(acetyl)aniline | 220178-63-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(acetoxymethyl)-6-methyl-N-(acetyl)aniline
• 英文别名: (3-acetamido-4-methylphenyl)methyl acetate
• CAS: 220178-63-2
• 化学式: C₁₂H₁₅NO₃
• 分子量: 221.256
• InChiKey: CMSSWMROYQXWMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 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：

  3-(acetoxymethyl)-6-methyl-N-(acetyl)aniline 在 18-冠醚-6 、 亚硝酸异戊酯 、 乙酸酐 作用下， 反应 40.0h， 生成 1-乙酰基-6-(乙酰氧基甲基)吲唑
  参考文献：
  名称：

  Non-covalent thrombin inhibitors featuring P3-Heterocycles with P1-Bicyclic arginine surrogates

  摘要：

  Novel, potent, and highly selective classes of thrombin inhibitors were identified, which resulted from judicious combination of P-4-aromatics and P-2-P-3-heterocyclic dipeptide surrogates with weakly basic (calcd pK(a) similar tonon-basic-8.6) bicyclic P-1-arginine mimics. The design, synthesis, and biological activity of achiral, non-covalent, orally bioavailable inhibitors NC1-NC44 featuring P-1-indazoles, benzimidazoles, indoles, benzotriazoles, and aminobenzisoxazoles is disclosed. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00585-1
• 作为产物：
  描述：

  4-甲基-3-硝基苯甲醇 在 palladium on activated charcoal 氢气 、 potassium acetate 作用下， 以 氯仿 、 乙酸乙酯 为溶剂， 生成 3-(acetoxymethyl)-6-methyl-N-(acetyl)aniline
  参考文献：
  名称：

  Non-covalent thrombin inhibitors featuring P3-Heterocycles with P1-Bicyclic arginine surrogates

  摘要：

  Novel, potent, and highly selective classes of thrombin inhibitors were identified, which resulted from judicious combination of P-4-aromatics and P-2-P-3-heterocyclic dipeptide surrogates with weakly basic (calcd pK(a) similar tonon-basic-8.6) bicyclic P-1-arginine mimics. The design, synthesis, and biological activity of achiral, non-covalent, orally bioavailable inhibitors NC1-NC44 featuring P-1-indazoles, benzimidazoles, indoles, benzotriazoles, and aminobenzisoxazoles is disclosed. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00585-1

文献信息

• Non-covalent thrombin inhibitors
  申请人：Corvas International, Inc.

  公开号：US06506754B1

  公开（公告）日：2003-01-14

  The present invention provides compounds which have a pyrazinone or pyridinone ring at P3 and which feature a six member heterocyclic ring having two ring nitrogen atoms and the remainder of the ring atoms carbon atoms at P1. These compounds have biological activity as active and potent inhibitors of thrombin. Their pharmaceutically acceptable salts, pharmaceutical compositions thereof and methods of using these compounds and pharmaceutical compositions comprising these compounds as therapeutic agents for treatment of disease states in mammals which are characterized by abnormal thrombosis are also described.

  本发明提供了具有在P3处具有吡啶酮或吡啶酮环的化合物，并具有具有两个环氮原子和其余环原子为碳原子的六元杂环环的特征。这些化合物具有生物活性，作为凝血酶的活性和有效抑制剂。还描述了这些化合物的药用盐、其制剂以及使用这些化合物和包含这些化合物的制剂作为治疗哺乳动物疾病状态的治疗剂的方法。
• US6506754B1
  申请人：——

  公开号：US6506754B1

  公开（公告）日：2003-01-14