2,3,4,5,7,8,9,10-octahydropyrido[1,2-a][1,3]diazepine | 106872-83-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮卓类
• 英文名称: 2,3,4,5,7,8,9,10-octahydropyrido[1,2-a][1,3]diazepine
• 英文别名: 1,8-diazabicyclo[5.4.0]undec-7-ene；DBU
• CAS: 106872-83-7
• 化学式: C₉H₁₆N₂
• 分子量: 152.239
• InChiKey: MHSNXACVIOVSCQ-UHFFFAOYSA-N

物化性质

• 沸点：
  274.6±9.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  15.6
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  methyl (1S,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-3-bromo-11-methyl-6,16-dioxo-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadec-13-ene-9-carboxylate 、 2,3,4,5,7,8,9,10-octahydropyrido[1,2-a][1,3]diazepine 生成 3β-Acetoxy-10α-hydroxy-16-oxo-17-norantherida-1,6(8),11-triene-7,19-dioic acid 7-(methyl ester) 19,10-lactone
  参考文献：
  名称：

  FURBER, MARK;MANDER, LEWIS N.;PATRICK, GRAHAM L., J. ORG. CHEM., 55,(1990) N6, C. 4860-4870

  摘要：

  DOI：
• 作为试剂：
  描述：

  2-溴-6-氟苯甲酸甲酯 在 2,6-二甲基吡啶 、 盐酸 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 氯化亚砜 、 氨 、 sodium acetate 、 乙酸酐 、 sodium hydride 、 sodium carbonate 、 臭氧 、 三乙胺 、 2,3,4,5,7,8,9,10-octahydropyrido[1,2-a][1,3]diazepine 、 potassium hydroxide 、 三氯氧磷 作用下， 以 1,4-二氧六环 、 N-甲基吡咯烷酮 、 甲醇 、 二氯甲烷 、 水 、 乙酸乙酯 为溶剂， -78.0~170.0 ℃ 、1.03 MPa 条件下， 反应 33.08h， 生成 (S)-3-(1-((1-acryloylpyrrolidin-3-yl)amino)-8-fluoroisoquinolin-3-yl)-1H-1,2,4-triazol-5(4H)-one
  参考文献：
  名称：

  US2014/256734

  摘要：

  公开号：

文献信息

• [EN] SUBSTITUTED 2, 4-DIAMINO-QUINOLINE DERIVATIVES FOR USE IN THE TREATMENT OF PROLIFERATIVE DISEASES<br/>[FR] DÉRIVÉS SUBSTITUÉS DE 2, 4-DIAMINO-QUINOLÉINE POUR LEUR UTILISATION DANS LE TRAITEMENT DE MALADIES PROLIFÉRATIVES
  申请人：GENOSCIENCE PHARMA

  公开号：WO2017191599A1

  公开（公告）日：2017-11-09

  This application discloses compounds according to generic Formula (I): wherein all variables are defined as described herein which exhibit strong inhibition effects on various cancer cell lines. The compounds disclosed herein are useful for the treatment of proliferative diseases, including neoplastic diseases such as cancer and non- neoplastic disorders such as rheumatoid arthritis. Also disclosed are pharmaceutical compositions containing compounds of Formula (I) and at least one carrier, diluent or excipient and optionally one or more additional therapeutically active agents, including anticancer agents. This application also discloses methods for treating a proliferative disease, including neoplastic diseases such as cancer and non- neoplastic disorders such as rheumatoid arthritis.

  本申请披露了根据通用式（I）定义的化合物，其中所有变量如本文所述，这些化合物对各种癌细胞系表现出强烈的抑制作用。本文披露的化合物对于治疗增生性疾病非常有用，包括肿瘤性疾病如癌症和非肿瘤性疾病如类风湿性关节炎。还披露了含有通用式（I）化合物和至少一种载体、稀释剂或赋形剂以及可选的一种或多种其他治疗活性剂的药物组合物。本申请还披露了治疗增生性疾病的方法，包括肿瘤性疾病如癌症和非肿瘤性疾病如类风湿性关节炎的方法。
• PROCESS FOR THE PREPARATION OF 1,2,4-OXADIAZOL-3-YL DERIVATIVES OF CARBOXYLIC ACID
  申请人：Lukin Kirill A.

  公开号：US20120232277A1

  公开（公告）日：2012-09-13

  The present invention discloses processes for the preparation and isolation of [1,2,4]oxadiazo-3-yl derivatives of carboxylic acids. The derivatives are useful in the treatment of inflammatory diseases and conditions.

  本发明公开了制备和分离羧酸的[1,2,4]氧二唑-3-基衍生物的方法。这些衍生物在治疗炎症性疾病和症状中具有用途。
• Pyridinyl and fused pyridinyl triazolone derivatives
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US09402841B2

  公开（公告）日：2016-08-02

  Disclosed are compounds of Formula 1, or pharmaceutically acceptable salts thereof, wherein R1, R2, R3, and R4 are defined in the specification. This disclosure also relates to materials and methods for preparing compounds of Formula 1, to pharmaceutical compositions which contain them, and to their use for treating Type I hypersensitivity reactions, autoimmune diseases, inflammatory disorders, cancer, non-malignant proliferative disorders, and other conditions associated with BTK.

  公开了公式1的化合物，或其药学上可接受的盐，其中R1，R2，R3和R4在说明书中定义。本公开还涉及制备公式1的化合物的材料和方法，包含它们的制药组合物以及它们用于治疗I型超敏反应、自身免疫性疾病、炎症性疾病、癌症、非恶性增生性疾病和与BTK相关的其他疾病的用途。
• HIGH STABILITY POLYIONIC LIQUID SALTS
  申请人：Sigma-Aldrich Co. LLC

  公开号：EP3124490A1

  公开（公告）日：2017-02-01

  Polyionic liquid salts are provided comprising polycationic or polyanionic molecules. Further provided are solvents comprising one or more polyionic liquid salts, and the use of such polyionic liquid salts as stationary phases in gas chromatography, and as a reagent in electrospray ionization-mass spectrometry (ESI-MS). The salts are of the formulae or

  所提供的多离子液态盐包括多阳离子或多阴离子分子。此外，还提供了包含一种或多种聚阴离子液态盐的溶剂，以及将此类聚阴离子液态盐用作气相色谱法中的固定相和电喷雾电离质谱法（ESI-MS）中的试剂。这些盐的化学式为 或
• Trapping of Hemiquinone Radicals at Mo and P Sites by Phosphide-Bridged Dimolybdenum Species:  Chemistry of Complexes [Mo₂(η⁵-C₅H₅)₂(OC₆H₄OH)(μ-PR₂)(CO)₄] and [Mo₂(η⁵-C₅H₅)₂{μ-PR(OC₆H₄OH)}(CO)₄]^- (R = Cy, Ph)
  作者：Celedonio M. Alvarez、M. Angeles Alvarez、María Alonso、M. Esther García、M. Teresa Rueda、Miguel A. Ruiz、Patrick Herson

  DOI：10.1021/ic061344e

  日期：2006.11.1

  The phosphide-bridged dimolybdenum complexes ( H-DBU)[ Mo2Cp2( mu-PR2)( CO)(4)] ( R) Cy, Ph; DBU) 1,8-diazabicyclo[ 5.4.0.] undec-7-ene) react with p-benzoquinone to give the hemiquinone complexes [ Mo2Cp2( OC6H4OH)( mu-PR2)( CO)(4)]. The latter experience facile homolytic cleavage of the corresponding Mo-O bonds and react readily at room temperature with HSPh or S2Ph2 to give the thiolate complexes [ Mo2Cp2( mu-PCy2)( mu-SPh)( CO)(4)] or [ Mo2Cp2( mu-PR2)( mu-SPh)( CO)(2)]. In contrast, PRH-bridged substrates experience overall insertion of quinone into the P - H bond to give the anionic compounds ( H-DBU)[ Mo2Cp2 A- PR( OC6H4OH)}( CO)(4)], which upon acidification yield the corresponding neutral hydrides. The cyclohexyl anion experiences rapid nucleophilic displacement of the hemiquinone group by different anions ER- ( ER) OH, OMe, OC4H5, OPh, SPh) to give novel anionic compounds ( H-DBU)[ Mo2Cp2 mu-PCy( ER)}( CO)(4)], which upon acidification yield the corresponding neutral hydrides. The structure of four of these hydride complexes [ PPh( OC6H4OH), PCy( OH), PCy( OMe), and PCy( OPh) bridges] was determined by X-ray diffraction methods and confirmed the presence of cis and trans isomers in several of these complexes. In addition, it was found that the hydroxyphosphide anion [ Mo2Cp2 A- PCy( OH)}( CO)(4)]- displays in solution an unprecedented tautomeric equilibrium with its hydride-oxophosphinidene isomer [ Mo2Cp2( A- H) A- PCy( O)}( CO)(4)](-).