1-异氰酰基-2,2-二甲基丙烷 | 15592-29-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 1-异氰酰基-2,2-二甲基丙烷
• 英文名称: neopentyl isocyanate
• 英文别名: 2,2-dimethylpropyl isocyanate；Neopentylisocyanat；1-Isocyanato-2,2-dimethylpropane
• CAS: 15592-29-7
• 化学式: C₆H₁₁NO
• mdl: MFCD09941369
• 分子量: 113.159
• InChiKey: USXSCBCCYNVIPN-UHFFFAOYSA-N

物化性质

• 沸点：
  105 °C
• 密度：
  0.84±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2929109000

反应信息

• 作为反应物：
  描述：

  1-异氰酰基-2,2-二甲基丙烷 在 吡啶 、 sodium ethanolate 、 potassium carbonate 、 三氯氧磷 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 110.25h， 生成 6-{[(2,2-dimethoxyethyl)amino]methyl}-3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  HETEROCYCLYLMETHYL-THIENOURACILE AS ANTAGONISTS OF THE ADENOSINE-A2B-RECEPTOR

  摘要：

  本申请涉及具有特定类型的(氮杂杂环基)甲基取代基的新型噻吩并[2,3-d]嘧啶-2,4-二酮（“噻吩尿嘧啶”）衍生物，以及其制备方法，单独或组合用于治疗和/或预防疾病，以及用于生产用于治疗和/或预防疾病的药物，特别是用于治疗和/或预防肺部和心血管疾病以及癌症的用途。

  公开号：

  US20180065981A1
• 作为产物：
  描述：

  3,3-二甲基-1-丁酸 在 叠氮磷酸二苯酯 、 三乙胺 作用下， 以 乙腈 为溶剂， 反应 0.5h， 生成 1-异氰酰基-2,2-二甲基丙烷
  参考文献：
  名称：

  Novel Partial Agonists for the Histamine H₃ Receptor with High in Vitro and in Vivo Activity

  摘要：

  Novel branched N-alkylcarbamates and aliphatic ethers derived from 3-( 1H-imidazol-4-yl)propanol were prepared. The compounds were investigated on two functional histamine H(3)- receptor assays. Some compounds displayed partial agonist activity on synaptosomes of rat brain cortex but behaved as pure competitive antagonists on the guinea pig ileum. Under in vivo conditions after po application to mice, some of the compounds showed partial or full agonist activity. Highest in vivo potency was found for the 3,3-dimethylbutyl ether 10 (ED(50) = 0.29 mg/kg, full intrinsic activity). These novel agonists are structurally diverse from classical aminergic histamine H(3)-receptor agonists (e.g., (R)-alpha-methylhistamine, imetit) as they lack a basic moiety in the side chain, which is supposed to be important for the activation of the receptor protein. The selectivity for the histamine H(3) receptor was proven by determination of H(1)- and H(2)-receptor activity on functional assays of the guinea pig.

  DOI：

  10.1021/jm991068w

文献信息

• POLYSUBUNIT OPIOID PRODRUGS RESISTANT TO OVERDOSE AND ABUSE
  申请人：Elysium Therapeutics, Inc.

  公开号：US20170100390A1

  公开（公告）日：2017-04-13

  The invention provides compositions and methods for the treatment or prevention of pain. The invention provides constructs whereby hydrolysis of the construct by a specified gastrointestinal enzyme directly, or indirectly, releases an opioid when taken orally as prescribed. The gastrointestinal enzyme mediated release of opioid from constructs of the invention is designed to be attenuated in vivo via a saturation or inhibition mechanism when overdoses are ingested. The invention further provides constructs that are highly resistant to oral overdose, chemical tampering, and abuse via non-oral routes of administration.

  这项发明提供了用于治疗或预防疼痛的组合物和方法。该发明提供了构造物，通过指定的胃肠酶在口服时直接或间接地水解构造物释放阿片类物质。该发明中构造物中的胃肠酶介导的阿片类物质释放被设计为在体内通过饱和或抑制机制在摄入过量时减弱。该发明进一步提供了对口服过量、化学篡改和通过非口服途径滥用高度抵抗的构造物。
• [EN] NOVEL UREA COMPOUNDS AND BIOISOSTERES THEREOF AND THEIR USE FOR TREATING INFLAMMATION AND INFLAMMATION-RELATED PATHOLOGIES<br/>[FR] NOUVEAUX COMPOSÉS D'URÉE, BIOISOSTÈRES DE CEUX-CI ET LEUR UTILISATION POUR TRAITER UNE INFLAMMATION ET DES PATHOLOGIES ASSOCIÉES À UNE INFLAMMATION
  申请人：UNIV LAVAL

  公开号：WO2018227300A1

  公开（公告）日：2018-12-20

  Novel urea, thiourea and squaramide compounds and bioisosteres thereof of formulas (I) and (VI) and the use thereof for treating, attenuating, inhibiting or preventing inflammation and inflammation-related pathologies are described herein.

  这里描述了新颖的脲、硫脲和方酰胺化合物及其生物同系物的化学式(I)和(VI)，以及它们用于治疗、减轻、抑制或预防炎症和与炎症相关的病理的用途。
• [EN] TRIAZOLE, IMIDAZOLE AND PYRROLE CONDENSED PIPERAZINE DERIVATIVES AND THEIR USE AS MODULATORS OF mGlu5 RECEPTORS<br/>[FR] DÉRIVÉS DE PIPÉRAZINE CONDENSÉS À BASE DE TRIAZOLE, D'IMIDAZOLE ET DE PYRROLE ET LEUR UTILISATION EN TANT QUE MODULATEURS DES RÉCEPTEUR DE MGLU5
  申请人：RECORDATI IND CHIMICA E FARMACEUTICA S P A

  公开号：WO2019145214A1

  公开（公告）日：2019-08-01

  Disclosed are triazole, imidazole and pyrrole condensed piperazine derivatives and their use as allosteric modulators of mGlus receptor activity, pharmaceutical compositions comprising such compounds, and methods of treatment therewith. Compounds of the invention can be used for the treatment and/or prevention of neurological and psychiatric disorders associated with glutamate dysfunction such as schizophrenia or cognitive decline, dementia or cognitive impairment, or other pathologies that can be related either directly or indirectly to glutamate dysfunction, i.e., disorders treatable by positive allosteric modulation (PAM) or by negative allosteric modulation (NAM) of mGluR5.

  揭示了三唑、咪唑和吡咯缩合的哌嗪衍生物及其作为mGlu受体活性的别构调节剂的用途，包括含有这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。该发明的化合物可用于治疗和/或预防与谷氨酸功能障碍相关的神经病学和精神疾病，如精神分裂症或认知衰退、痴呆或认知障碍等，或其他可能与谷氨酸功能障碍直接或间接相关的病理，即通过mGluR5的正别构调节（PAM）或负别构调节（NAM）治疗的疾病。
• HETEROCYCLYLALKYNE DERIVATIVES AND THEIR USE AS MODULATORS OF mGluR5 RECEPTORS
  申请人：Recordati Ireland Ltd.

  公开号：US20160185798A1

  公开（公告）日：2016-06-30

  This invention relates to compounds of formula I, their use as allosteric modulators of mGluR5 receptor activity, pharmaceutical compositions containing the same, and methods of using the same as agents for the treatment and/or prevention of neurological and psychiatric disorders associated with glutamate dysfunction, such as schizophrenia or cognitive decline, dementia or cognitive impairment, or other pathologies that can be related directly or indirectly to glutamate dysfunction.

  本发明涉及式I化合物，其用作mGluR5受体活性的变构调节剂，含有该化合物的药物组合物，以及将其用作治疗和/或预防与谷氨酸功能障碍相关的神经和精神障碍的药物的方法，例如精神分裂症或认知功能下降、痴呆或认知障碍，或其他可能直接或间接与谷氨酸功能障碍相关的病理。
• Benzimidazole derivatives as novel nonpeptide luteinizing hormone-releasing hormone (LHRH) antagonists. Part 2: Benzimidazole-5-sulfonamides
  作者：Yingfu Li、Mikayo Kataoka、Miyuki Tatsuta、Kayo Yasoshima、Takeshi Yura、Klaus Urbahns、Atsushi Kiba、Noriyuki Yamamoto、Jang B. Gupta、Kentaro Hashimoto

  DOI：10.1016/j.bmcl.2004.10.090

  日期：2005.2

  substituted benzimidazole 2 has been used as a starting point for further optimization of an LHRH antagonist series. SAR studies revealed that a tert-butyl urea fragment connected through a simple carbon chain would improve activity. Further modification of the benzylsulfonamide moiety led to the discovery of 23 (IC(50): 4.2 nM).

  2-环丙基取代的苯并咪唑2已被用作进一步优化LHRH拮抗剂系列的起点。SAR研究表明，通过一条简单的碳链连接的叔丁基脲片段会提高活性。苄基磺酰胺部分的进一步修饰导致发现23（IC（50）：4.2 nM）。