[叔丁氧基羰基亚氨基(哌嗪-1-基)甲基]氨基甲酸叔丁酯 | 203258-20-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: [叔丁氧基羰基亚氨基(哌嗪-1-基)甲基]氨基甲酸叔丁酯
• 英文名称: bis(2-methyl-2-propanyl) (1-piperazinylmethylylidene)biscarbamate
• 英文别名: (Z)-tert-Butyl (((tert-butoxycarbonyl)amino)(piperazin-1-yl)methylene)carbamate；tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate
• CAS: 203258-20-2
• 化学式: C₁₅H₂₈N₄O₄
• 分子量: 328.412
• InChiKey: CKYQABRWQRJLCT-UHFFFAOYSA-N

物化性质

• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  92.3
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [叔丁氧基羰基亚氨基(哌嗪-1-基)甲基]氨基甲酸叔丁酯 在 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 (2S)-2-(benzenesulfonamido)-3-[[4-(4-carbamimidoylpiperazin-1-yl)-3-nitrobenzoyl]amino]propanoic acid
  参考文献：
  名称：

  Design, synthesis and biological evaluation of nonpeptide integrin antagonists

  摘要：

  Recent studies demonstrated that peptide and antibody antagonists of integrin alpha(v)beta(3) block angiogenesis and tumor growth. In this article, the design, synthesis and biological evaluation of a series of nitroaryl ether-based, nonpeptide mimetics are described. The design of these compounds was based on Merck's arylether/alpha-aminoacid/guanidine framework and incorporates a novel nitroaryl system. The synthesized mimetics were tested against a variety of integrins (alpha(v)beta(3), alpha(IIb)beta(3), and alpha(v)beta(5)) in order to determine their binding selectivity and ability to inhibit cell adhesion. Selected compounds were also tested for their ability to inhibit angiogenesis in vivo in the CAM (chick chorioallantoic membrane) assay. From the generated compound library, compounds 16 and 19 proved to be potent and selective inhibitors of alpha(IIb)beta(3) (IC50 = 14 nM) whereas compound 11 showed excellent in vivo inhibition of angiogenesis (at 30 mu g/embryo). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00090-x
• 作为产物：
  描述：

  benzyl 4-(N,N'-bis{[(2-methyl-2-propanyl)oxy]carbonyl}carbamimidoyl)-1-piperazinecarboxylate 在 钯 氢气 作用下， 以 乙醇 为溶剂， 25.0 ℃ 、36.77 MPa 条件下， 反应 2.0h， 以to afford the title compound (0.03 g, 69%) as a pale green solid的产率得到[叔丁氧基羰基亚氨基(哌嗪-1-基)甲基]氨基甲酸叔丁酯
  参考文献：
  名称：

  SUBSTITUTED PYRROLIDINES AS FACTOR XIA INHIBITORS FOR THE TREATMENT THROMBOEMBOLIC DISEASES

  摘要：

  本发明提供了一般式（I）的化合物，它们的盐和N-氧化物，以及它们的溶剂合物和前药（其中取代基如描述所定义）。一般式（I）的化合物是因子XIa的抑制剂，可用于预防和/或治疗血栓性疾病。

  公开号：

  US20150152048A1

文献信息

• [EN] SUBSTITUTED PYRROLIDINES AS FACTOR XIA INHIBITORS FOR THE TREATMENT THROMBOEMBOLIC DISEASES<br/>[FR] PYRROLIDINES SUBSTITUÉES COMME INHIBITEURS DU FACTEUR XIA POUR LE TRAITEMENT DE MALADIES THROMBOEMBOLIQUES
  申请人：ONO PHARMACEUTICAL CO

  公开号：WO2013174937A1

  公开（公告）日：2013-11-28

  The present invention provides compounds of the general formula (I), their salts and N- oxides, and solvates and prodrugs thereof (wherein the substituents are as defined in the description). The compounds of the general formula (I) are inhibitors of factor XIa, and are useful in the prevention of and/or therapy for thromboembolic diseases.

  本发明提供了一般式(I)的化合物，以及它们的盐和N-氧化物、溶剂合物和前药（其中取代基如描述中定义）。一般式(I)的化合物是XIa因子的抑制剂，对预防和/或治疗血栓栓塞性疾病有用。
• Synthesis of a water-soluble molecular tweezer and a recognition study in an aqueous media
  作者：Hisao Nemoto、Tomoaki Kawano、Nobuo Ueji、Nobutaka Sakamoto、Takaaki Araki、Norikazu Miyoshi、Ichiro Suzuki、Masayuki Shibuya

  DOI：10.1016/j.tetlet.2004.12.002

  日期：2005.1

  Synthesis of a 1,10-diphenanthryl all-trans fused perhydrophenanthrene derivative and a recognition study in an aqueous media were carried out. A water-soluble derivative recognized certain benzene derivatives with 104–105 M−1 of binding constant.

  进行了1，10-二菲基全反式稠合的全氢菲衍生物的合成和在水性介质中的识别研究。水溶性衍生物识别结合常数为10 4 –10 5  M -1的某些苯衍生物。
• Pyrrolo pyrimidines as agents for the inhibition of cystein proteases
  申请人：Betschart Claudia

  公开号：US20050054851A1

  公开（公告）日：2005-03-10

  The invention provides compounds of Formula I or a pharmaceutically acceptable salt or ester thereof wherein the symbols have meaning as defined, which are inhibitors of cathepsin K and find use pharmaceutically for treatment of diseases and medical conditions in which cathepsin K is implicated, e.g. various disorders including inflammation, rheumatoid arthritis, osteoarthritis, osteoporosis and tumors.

  本发明提供了I式化合物或其药学上可接受的盐或酯，其中符号的含义如定义所述，它们是猫hepsin K的抑制剂，并在药学上用于治疗猫hepsin K参与的疾病和医疗情况，例如各种疾病，包括炎症、类风湿性关节炎、骨关节炎、骨质疏松和肿瘤。
• Pyrrolo Pyrimidines as Agents for the Inhibition of Cystein Proteases
  申请人：Betschart Claudia

  公开号：US20090054467A1

  公开（公告）日：2009-02-26

  The invention provides compounds of Formula I or a pharmaceutically acceptable salt or ester thereof wherein the symbols have meaning as defined, which are inhibitors of cathepsin K and find use pharmaceutically for treatment of diseases and medical conditions in which cathepsin K is implicated, e.g. various disorders including inflammation, rheumatoid arthritis, osteoarthritis, osteoporosis and tumors.

  本发明提供了公式I的化合物，或其药理学上可接受的盐或酯，其中符号具有定义的含义，这些化合物是卡特普西林K的抑制剂，并在药学上用于治疗与卡特普西林K有关的疾病和医疗条件，例如各种疾病，包括炎症，类风湿性关节炎，骨关节炎，骨质疏松和肿瘤。
• Substituted pyrrolidines as factor xia inhibitors for the treatment thromboembolic diseases
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：US09394250B2

  公开（公告）日：2016-07-19

  The present invention provides compounds of the general formula (I), their salts and N-oxides, and solvates and prodrugs thereof (wherein the substituents are as defined in the description). The compounds of the general formula (I) are inhibitors of factor XIa, and are useful in the prevention of and/or therapy for thromboembolic diseases.

  本发明提供了一般式(I)的化合物，它们的盐和N-氧化物，以及它们的溶剂合物和前药(其中取代基如描述中所定义)。一般式(I)的化合物是因子XIa的抑制剂，并且在预防和/或治疗血栓栓塞性疾病方面非常有用。