2,4-二氧杂螺[5.5]十一碳-8-烯,3-[2-[[1,4,5,6,7,7-六氯-3-[[2-(2,4-二氧杂螺[5.5]十一碳-8-烯-3-基)乙氧基]甲基]二环[2.2.1]庚-5-烯-2-基]甲氧基]乙基]- | 785754-37-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,4-二氧杂螺[5.5]十一碳-8-烯,3-[2-[[1,4,5,6,7,7-六氯-3-[[2-(2,4-二氧杂螺[5.5]十一碳-8-烯-3-基)乙氧基]甲基]二环[2.2.1]庚-5-烯-2-基]甲氧基]乙基]-
• 中文别名: 3-氟-4-甲基苯甲脒
• 英文名称: 3-fluoro-4-methylbenzamidine
• 英文别名: 3-Fluoro-4-Methylbenzenecarboximidamide
• CAS: 785754-37-2
• 化学式: C₈H₉FN₂
• 分子量: 152.171
• InChiKey: PWQHQNWOXBOOTJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  49.9
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,4-二氧杂螺[5.5]十一碳-8-烯,3-[2-[[1,4,5,6,7,7-六氯-3-[[2-(2,4-二氧杂螺[5.5]十一碳-8-烯-3-基)乙氧基]甲基]二环[2.2.1]庚-5-烯-2-基]甲氧基]乙基]- 、 二甲基亚砜 在 nickel(II) chloride hexahydrate 、 caesium carbonate 作用下， 反应 14.0h， 以54%的产率得到2,4-bis(3-fluoro-4-methylphenyl)-1,3,5-triazine
  参考文献：
  名称：

  C-H Functionalization and C-N Bond Formation Approaches under Catalytic Conditions for the Synthesis of α-Ketoamides and 2,4-Disubstituted-1,3,5-triazines

  摘要：

  这项工作描述了一种易于实施的方法，利用二级胺作为起始物，在碘催化下，在不使用过氧化物的反应条件下，在水中将芳基甲基酮转化为α-酮酰胺。建立的酰胺化反应通过α-C(sp3)-H官能团化和C-N键形成方法在室温下在水中进行。另一方面，通过DMSO作为一碳合成体的铜催化的酰胺环化反应，开发了一种新颖而简单的2,4-二取代-1,3,5-三嗪合成方法。所开发的策略通过C-N键形成进行。

  DOI：

  10.14233/ajchem.2022.23769

文献信息

• Novel intermediates useful for preparing alpha-(n-sulfonamido)acetamide compound
  申请人：Bristol-Myers Squibb Company

  公开号：EP2295417A1

  公开（公告）日：2011-03-16

  The present invention provides novel intermediates and processes for preparing them. They are useful for preparing (2R)-2-[[(4-chlorophenyl)-sulfonyl][[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide which is suitable for the treatment of Alzheimer's disease and other conditions associated with β-amyloid peptide.

  本发明提供了新型中间体及其制备工艺。它们可用于制备(2R)-2-[[(4-氯苯基)-磺酰基][[2-氟-4-(1,2,4-恶二唑-3-基)苯基]甲基]氨基]-5,5,5-三氟戊酰胺，该物质适用于治疗阿尔茨海默病和其他与β-淀粉样肽相关的疾病。
• Piperidine derivatives
  申请人：Hoffmann-La Roche Inc.

  公开号：US10172843B2

  公开（公告）日：2019-01-08

  The invention relates to a compound of formula (I) wherein A1, A2 and R1 to R3 are defined as in the description and in the claims. The compound of formula (I) can be used as a medicament.

  本发明涉及一种式 (I) 的化合物 其中 A1、A2 和 R1 至 R3 的定义见说明书和权利要求书。式（I）化合物可用作药物。
• Potent, Selective and Orally Bioavailable Dihydropyrimidine Inhibitors of Rho Kinase (ROCK1) as Potential Therapeutic Agents for Cardiovascular Diseases
  作者：Clark A. Sehon、Gren Z. Wang、Andrew Q. Viet、Krista B. Goodman、Sarah E. Dowdell、Patricia A. Elkins、Simon F. Semus、Christopher Evans、Larry J. Jolivette、Robert B. Kirkpatrick、Edward Dul、Sanjay S. Khandekar、Tracey Yi、Lois L. Wright、Gary K. Smith、David J. Behm、Ross Bentley、Christopher P. Doe、Erding Hu、Dennis Lee

  DOI：10.1021/jm8005096

  日期：2008.11.13

  Recent studies using known Rho-associated kinase isoform 1 (ROCK1) inhibitors along with cellular and molecular biology data have revealed a pivotal role of this enzyme in many aspects of cardiovascular function. Here we report a series of ROCK 1 inhibitors which were originally derived from a dihydropyrimidinone core 1. Our efforts focused oil the optimization of dihydropyrimidine 2. which resulted in the identification of a series of dihydropyrimidines with improved pharmacokinetics and P450 properties.
• NOVEL PIPERIDINE DERIVATIVES
  申请人：F. Hoffmann-La Roche AG

  公开号：EP3227282B1

  公开（公告）日：2019-04-03
• C-H Functionalization and C-N Bond Formation Approaches under Catalytic Conditions for the Synthesis of α-Ketoamides and 2,4-Disubstituted-1,3,5-triazines
  作者：Laimujam Sidartha Singh、Arup K. Kabi、Ragini Sengupta、Anupam Roy、Abhishek Sahoo、Indranil Saha、Chandi C. Malakar

  DOI：10.14233/ajchem.2022.23769

  日期：——

  This work describes an easy way to perform approach for the transformation of arylmethyl ketones to α-ketoamides using secondary amines as starting materials in the presence of iodine as a catalyst in water under peroxide free reaction conditions. The established amidation reaction proceeds via α-C(sp3)-H functionalization and C-N bond formation approaches in water at ambient temperature. On the other hand, a novel and straightforward synthesis of 2,4-disubstituted-1,3,5-triazines via nickel-catalyzed cyclization of amidines with DMSO as one-carbon synthon has been developed. The developed strategy proceeds via C-N bond formation.

  这项工作描述了一种易于实施的方法，利用二级胺作为起始物，在碘催化下，在不使用过氧化物的反应条件下，在水中将芳基甲基酮转化为α-酮酰胺。建立的酰胺化反应通过α-C(sp3)-H官能团化和C-N键形成方法在室温下在水中进行。另一方面，通过DMSO作为一碳合成体的铜催化的酰胺环化反应，开发了一种新颖而简单的2,4-二取代-1,3,5-三嗪合成方法。所开发的策略通过C-N键形成进行。