O2-(4-oxocyclohexyl) 1-(N-tert-butyl-N-ethylamino)diazen-1-ium-1,2-diolate | 1407514-91-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: O2-(4-oxocyclohexyl) 1-(N-tert-butyl-N-ethylamino)diazen-1-ium-1,2-diolate
• 英文别名: (Z)-[tert-butyl(ethyl)amino]-oxido-(4-oxocyclohexyl)oxyiminoazanium
• CAS: 1407514-91-3
• 化学式: C₁₂H₂₃N₃O₃
• 分子量: 257.333
• InChiKey: IFMFEVKPUDRAGT-SQFISAMPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  70.6
• 氢给体数：
  0
• 氢受体数：
  5

文献信息

• DIAZENIUMDIOLATE CYCLOHEXYL DERIVATIVES
  申请人：Merck Sharp & Dohme Corp.

  公开号：US20140088048A1

  公开（公告）日：2014-03-27

  A compound having the structure or a pharmaceutically acceptable salt thereof, wherein R 6 is hydrogen, —OH, —C 1-6 alkyl, —OC 1-6 alkyl, aryl, or halogen, or together with R 7 , forms an oxo group, or together with R 7 and the atom to which they are attached, form a 5-7-membered carbocycle ring or a 5-7-membered heterocyclic ring having 1, 2, or 3 heteroatoms, wherein alkyl and aryl are unsubstituted or independently mono-, di-, or tri-substituted with R 14 ; R 7 is hydrogen, C 1-6 alkyl, —CF 3 , aryl, —O-aryl, —O—C 1-6 alkyl, —C(O)OC 1-6 alkyl, —C(R 15 R 16 )OH, a 5-7-membered heteroaryl having 1, 2, 3 or 4 nitrogen atoms, or halogen, or together with R 6 , forms an oxo group, or together with R 6 and the atom to which they are attached, form a 5-7-membered carbocycle ring or a 5-7-membered heterocyclic ring having 1, 2, or 3 heteroatoms wherein alkyl, aryl and heteroaryl are unsubstituted or independently mono-, di- or tri-substituted with R 14 ; R 12 is hydrogen, C 1-6 alkyl, or —(CH 2 ) 1-2 OH, or together with R 13 and the nitrogen atom to which they are attached, form a 4- to 7-membered heterocyclic ring containing one nitrogen atom and 0 or 1 oxygen atoms, wherein said ring is unsubstituted or independently mono-, di- or tri-substituted with halogen or —C 1-6 alkyl; R 13 is —C 1-6 alkyl or —(CH 2 ) 1-2 OH, or together with R 12 and the nitrogen atom to which they are attached, form a 4- to 7-membered heterocyclic ring containing one nitrogen atom and 0 or 1 oxygen atoms, wherein said ring is unsubstituted or independently mono-, di- or tri-substituted with halogen or —C 1-6 alkyl.

  一种具有以下结构或其药学上可接受的盐的化合物，其中R6为氢、—OH、—C1-6烷基、—OC1-6烷基、芳基或卤素，或与R7一起形成氧代基团，或与R7和它们所连接的原子一起形成一个含有1、2或3个杂原子的5-7元环烷基环或5-7元杂环烷基环，其中烷基和芳基未被取代或独立地单取代、双取代或三取代为R14；R7为氢、C1-6烷基、—CF3、芳基、—O-芳基、—O—C1-6烷基、—C(O)OC1-6烷基、—C(R15R16)OH、含有1、2、3或4个氮原子的5-7元杂芳基或卤素，或与R6一起形成氧代基团，或与R6和它们所连接的原子一起形成一个含有1、2或3个杂原子的5-7元环烷基环或5-7元杂环烷基环，其中烷基、芳基和杂芳基未被取代或独立地单取代、双取代或三取代为R14；R12为氢、C1-6烷基或—(CH2)1-2OH，或与R13和它们所连接的氮原子一起形成一个含有1个氮原子和0或1个氧原子的4-7元杂环烷基环，其中该环未被取代或独立地单取代、双取代或三取代为卤素或—C1-6烷基；R13为—C1-6烷基或—( )1-2OH，或与R12和它们所连接的氮原子一起形成一个含有1个氮原子和0或1个氧原子的4-7元杂环烷基环，其中该环未被取代或独立地单取代、双取代或三取代为卤素或—C1-6烷基。
• US9272987B2
  申请人：——

  公开号：US9272987B2

  公开（公告）日：2016-03-01