3-(1,1-dimethylethyl)hexahydro-2H-azepin-2-one | 155204-33-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 英文名称: 3-(1,1-dimethylethyl)hexahydro-2H-azepin-2-one
• 英文别名: 3-(1,1-dimethylethyl)-hexahydro-1H-azepin-2-one；3-tert-butylazepan-2-one
• CAS: 155204-33-4
• 化学式: C₁₀H₁₉NO
• 分子量: 169.267
• InChiKey: KKMGCKXVVGLLCT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  trimethoxonium tetrafluoroborate 、 3-(1,1-dimethylethyl)hexahydro-2H-azepin-2-one 以654 mg (91%)的产率得到6-(1,1-dimethylethyl)-3,4,5,6-tetrahydro-7-methoxy-2H-azepine
  参考文献：
  名称：

  Amidino derivatives useful as nitric oxide synthase inhibitors

  摘要：

  本发明公开了含有作为一氧化氮合酶抑制剂的有用酰胺基衍生物的有用药物组合物。

  公开号：

  US06046211A1
• 作为产物：
  描述：

  2-叔-丁基环己酮 在 硫酸 、 盐酸羟胺 作用下， 以 水 为溶剂， 反应 1.0h， 生成 3-(1,1-dimethylethyl)hexahydro-2H-azepin-2-one
  参考文献：
  名称：

  Conformational Preferences in Hexahydro-2H-azepin-2-ones (Caprolactams)

  摘要：

  It was predicted and found that caprolactams are similar to cyclohexanes in conformational preferences. The compounds investigated were 7-methyl- and 3- and 7-(1,1-dimethylethyl)hexahydro-2H-azepin-2-ones. The 600-MHz NMR spectra showed discrete sets of axial and equatorial hydrogens, with the equatorial hydrogens lying ''downfield'' as in cyclohexane. The boat forms were surprisingly low in energy. The chair form with an axial substituent is predicted to have the highest energy of the four main conformers. Agreement between calculated and observed coupling constants is acceptable for tert-butyl-substituted caprolactams, but not for methyl (the energy of the axial methyl substituent appears to be too high in MM2 and especially in MM3). Some of these compounds show abnormally small coupling constants for hydrogens near the tert-butyl group. Calculations suggest that the effect is related to bond lengthening.

  DOI：

  10.1021/jo00090a019

文献信息

• Amidino dervatives useful as nitric oxide synthase inhibitors
  申请人：G. D. Searle & Co.

  公开号：US05854234A1

  公开（公告）日：1998-12-29

  The current invention discloses useful pharmaceutical compositions containing azepine derivatives useful as nitric oxide synthase inhibitors.

  本发明公开了含有用作一氧化氮合酶抑制剂的氮杂环衍生物的有用药物组合物。
• 1,4-DISUBSTITUTED 1,2,3-TRIAZOLES, METHODS FOR PREPARING SAME, AND DIAGNOSTIC AND THERAPEUTIC USES THEREOF
  申请人：Routier Sylvain

  公开号：US20140030191A1

  公开（公告）日：2014-01-30

  A compound having the following general formula (I): wherein: X is a nitrogen atom and Y is a carbon atom; or X is a carbon atom and Y is a nitrogen atom; the Ar group is an aryl or heteroaryl group; and the RN and RN′ groups, together with the carbon atoms to which they are bound, form a monocyclic or bicyclic azacycloalkane group. The pharmaceutically acceptable salts thereof, the hydrates or polymorphic crystalline structures thereof, and to the racemates, diastereoisomers, or enantiomers thereof are also described.

  具有以下通式（I）的化合物：其中：X是氮原子，Y是碳原子；或者X是碳原子，Y是氮原子；Ar基团是芳基或杂芳基；RN和RN′基团，与其所连接的碳原子一起，形成单环或双环氮杂环烷基团。还描述了其药学上可接受的盐、水合物或多晶型晶体结构，以及其消旋体、非对映异构体或对映异构体。
• Heterocyclic Substituted Pyrimidine Compound
  申请人：Wu Yongqian

  公开号：US20140288063A1

  公开（公告）日：2014-09-25

  The present invention pertains to the field of medical technology, and particularly relates to a heterocyclic substituted pyrimidine compound represented by General Formula (I) and its pharmaceutically acceptable salt thereof, wherein R 1 , R 2 , R 3 , R 4 and R 5 are as defined in the description, the present invention also relates to a preparation method of the compound, a pharmaceutical composition containing the compound, and a use of the compound and the pharmaceutical composition in preparation of a medicine for enhancing a cGMP signal transduction function or a medicine for treating or preventing sexual dysfunction and diseases with lower urinary tract symptoms.

  本发明涉及医学技术领域，特别涉及一种由通用公式（I）表示的杂环取代嘧啶化合物及其在药学上接受的盐，其中R1、R2、R3、R4和R5如描述中所定义，本发明还涉及该化合物的制备方法、含有该化合物的药物组合物，以及该化合物和药物组合物在制备增强cGMP信号转导功能的药物或治疗或预防性功能障碍和下尿路症状疾病的药物中的用途。
• DIPEPTIDE ANALOGS AS COAGULATION FACTOR INHIBITORS
  申请人：Pinto Donald J.P.

  公开号：US20100173899A1

  公开（公告）日：2010-07-08

  Disclosed are novel dipeptide analogs compounds of Formula (I), (II) or (III): or a stereoisomer, a tautomer, a pharmaceutically acceptable salt, a solvate, or a prodrug thereof, which are inhibitors of factor XIa and/or plasma kallikrein, compositions containing them, and methods of using them, for example, for the treatment or prophylaxis of thrombotic diseases.

  本发明涉及化合物的新型二肽类似物，其化学式为(I)、(II)或(III)：或其立体异构体、互变异构体、药学上可接受的盐、溶剂化物或前药，其为血凝酶因子XIa和/或血浆卡利肌酶的抑制剂，含有它们的组合物以及使用它们的方法，例如用于治疗或预防血栓性疾病。
• AMIDINO DERIVATIVES USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS
  申请人：G.D. SEARLE & CO.

  公开号：EP0724570A1

  公开（公告）日：1996-08-07