1-(2-氰基乙基)-1-甲酰基环己烷 | 58886-81-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 1-(2-氰基乙基)-1-甲酰基环己烷
• 英文名称: 1-(2-cyanoethyl)-1-formylcyclohexane
• 英文别名: 3-(1-formyl-cyclohexyl)-propionitrile；3-(1-Formylcyclohexyl)propanenitrile
• CAS: 58886-81-0
• 化学式: C₁₀H₁₅NO
• mdl: MFCD18838848
• 分子量: 165.235
• InChiKey: ZVVHVOKGEPWABZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(2-氰基乙基)-1-甲酰基环己烷 在 palladium on activated charcoal 盐酸 、 sodium hydroxide 、 lithium aluminium tetrahydride 、 氢气 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 乙醇 、 甲苯 、 苯 为溶剂， 25.0 ℃ 、310.27 kPa 条件下， 反应 13.0h， 生成 2-Aza-spiro[5.5]undecane-2-carboxylic acid methylamide
  参考文献：
  名称：

  Liebowitz; Belair; Witiak, European Journal of Medicinal Chemistry, 1986, vol. 21, # 5, p. 439 - 444

  摘要：

  DOI：
• 作为产物：
  描述：

  环己烷基甲醛 生成 1-(2-氰基乙基)-1-甲酰基环己烷
  参考文献：
  名称：

  Inhibitors of aspartyl protease

  摘要：

  本发明涉及一类新型的磺胺类化合物，它们是天冬氨酸蛋白酶抑制剂。在一个实施例中，本发明涉及一类新型的HIV天冬氨酸蛋白酶抑制剂，其具有特定的结构和理化特征。本发明还涉及包含这些化合物的药物组合物。本发明的化合物和药物组合物特别适用于抑制HIV-1和HIV-2蛋白酶活性，因此，可以有益地用作抗HIV-1和HIV-2病毒的抗病毒剂。本发明还涉及使用本发明的化合物抑制HIV天冬氨酸蛋白酶活性的方法以及筛选具有抗HIV活性的化合物的方法。

  公开号：

  US06319946B1

文献信息

• Inhibitors of aspartyl protease
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US06319946B1

  公开（公告）日：2001-11-20

  The present invention relates to a novel class of sulfonamides which are aspartyl protease inhibitors. In one embodiment, this invention relates to a novel class of HIV aspartyl protease inhibitors characterized by specific structural and physicochemical features. This invention also relates to pharmaceutical compositions comprising these compounds. The compounds and pharmaceutical compositions of this invention are particularly well suited for inhibiting HIV-1 and HIV-2 protease activity and consequently, may be advantageously used as anti-viral agents against the HIV-1 and HIV-2 viruses. This invention also relates to methods for inhibiting the activity of HIV aspartyl protease using the compounds of this invention and methods for screening compounds for anti-HIV activity.

  本发明涉及一类新型的磺胺类化合物，它们是天冬氨酸蛋白酶抑制剂。在一个实施例中，本发明涉及一类新型的HIV天冬氨酸蛋白酶抑制剂，其具有特定的结构和理化特征。本发明还涉及包含这些化合物的药物组合物。本发明的化合物和药物组合物特别适用于抑制HIV-1和HIV-2蛋白酶活性，因此，可以有益地用作抗HIV-1和HIV-2病毒的抗病毒剂。本发明还涉及使用本发明的化合物抑制HIV天冬氨酸蛋白酶活性的方法以及筛选具有抗HIV活性的化合物的方法。
• Syntheses and biological evaluation of vinblastine congeners
  作者：Martin E. Kuehne、William G. Bornmann、Istvan Markó、Yong Qin、Karen L. LeBoulluec、Deborah A. Frasier、Feng Xu、Tshilundu Mulamba、Carol L. Ensinger、Linda S. Borman、Anne E. Huot、Christopher Exon、Fred T. Bizzarro、Julia B. Cheung、Susan L. Bane

  DOI：10.1039/b209990j

  日期：——

  Sixty-two congeners of vinblastine (VLB), primarily with modifications of the piperidine ring in the carbomethoxycleavamine moiety of the binary alkaloid, were synthesized and evaluated for cytotoxicity against murine L1210 leukemia and RCC-2 rat colon cancer cells, and for their ability to inhibit polymerization of microtubular protein at <10−6 M, and for induction of spiralization of microtubular protein, and for microtubular disassembly at 10−4 M concentrations. An ID50 range of >107 M concentrations was found for L1210 inhibition by these compounds, with the most active 1000× as potent as vinblastine.

  合成了长春碱（VLB）的62个类似物，主要是通过改变二元生物碱中碳甲氧基克拉维胺部分的哌啶环来修改结构，并评估了它们对小鼠L1210白血病和大鼠RCC-2结肠癌细胞的细胞毒性，以及它们在<10^-6 M浓度下抑制微管蛋白聚合、诱导微管蛋白螺旋化和在10^-4 M浓度下解聚微管的能力。这些化合物对L1210的抑制作用表现出>10^7 M的ID50范围，其中最活跃的化合物比长春碱的效力高出1000倍。
• Azaspiro compounds
  申请人：Rohm and Haas Company

  公开号：US04400512A1

  公开（公告）日：1983-08-23

  This invention relates to a method of using compounds selected from those of the following formula : ##STR1## wherein R.sup.1 is hydrogen, alkyl or alkenyl; R.sup.2 is hydrogen, alkyl, cycloalkyl or mononuclear aryl or R.sup.1 and R.sup.2, taken together with the carbon atom to which they are attached, form a cycloalkyl or cycloalkoxyalkyl; R.sup.3 is hydroxy, alkyl, alkoxycarbonyl, hydroxy lower alkyl or a radical of the formula: --C(.dbd.Y)NR.sup.4 R.sup.5 wherein R.sup.4 is hydrogen, alkyl, or alkenyl, R.sup.5 is alkyl, alkenyl carbalkoxy, or mononuclear aryl, or R.sup.4 and R.sup.5 may be joined together with the nitrogen atom to which they are attached to form a 5- to 7- membered heterocyclic ring having from 1 to 3 hetero atoms; Y is O or S; X is alkyl, alkoxycarbonylalkyl or cyano; m is an integer of 0 to 2 and n and n' are integers each having a value of 1 to 2 and the dotted line indicates an optional carbon to carbon double bond, compositions containing said compounds as insect repellents and to novel compounds.

  这项发明涉及一种使用从以下式中选择的化合物的方法：其中R.sup.1是氢、烷基或烯基；R.sup.2是氢、烷基、环烷基或单核芳基或者R.sup.1和R.sup.2连同它们连接的碳原子形成环烷基或环烷氧基烷；R.sup.3是羟基、烷基、烷氧羰基、羟基较低烷基或者具有以下式的基团：--C(.dbd.Y)NR.sup.4 R.sup.5其中R.sup.4是氢、烷基或烯基，R.sup.5是烷基、烯基羰氧基烷或单核芳基，或者R.sup.4和R.sup.5可能与它们连接的氮原子结合形成具有1到3个杂原子的5到7成员杂环的环；Y是O或S；X是烷基、烷氧羰基烷或氰基；m是0到2的整数，n和n'是每个具有1到2值的整数，虚线表示可选的碳到碳双键，含有所述化合物作为防虫剂的组合物以及新化合物。
• Arthropod repellent compositions and methods
  申请人：Rohm and Haas Company

  公开号：US04405630A1

  公开（公告）日：1983-09-20

  This invention relates to a method of using compounds selected from those of the following formula: ##STR1## wherein R.sup.1 is hydrogen, alkyl or alkenyl; R.sup.2 is hydrogen, alkyl, cycloalkyl or mononuclear aryl or R.sup.1 and R.sup.2, taken together with the carbon atom to which they are attached, form a cycloalkyl or cyloalkoxyalkyl; R.sup.3 is hydroxy, alkyl, alkoxycarbonyl, hydroxy lower alkyl or a radical of the formula: --C(.dbd.Y)NR.sup.4 R.sup.5 wherein R.sup.4 is hydrogen, alkyl, or alkenyl, R.sup.5 is alkyl, alkenyl carbalkoxy, or mononuclear aryl, or R.sup.4 and R.sup.5 may be joined together with the nitrogen atom to which they are attached to form a 5- to 7-membered heterocyclic ring having from 1 to 3 hetero atoms; Y is O or S; X is alkyl, alkoxycarbonylalkyl or cyano; m is an integer of 0 to 2 and n and n' are integers each having a value of 1 to 2 and the dotted line indicates an optional carbon to carbon double bond, compositions containing said compounds as insect repellents and to novel compounds.

  本发明涉及一种使用以下式子中选自的化合物的方法：##STR1## 其中R.sup.1是氢，烷基或烯基；R.sup.2是氢，烷基，环烷基或单核芳基或R.sup.1和R.sup.2与它们连接的碳原子一起形成环烷基或环烷氧烷基；R.sup.3是羟基，烷基，烷氧羰基，羟基较低烷基或式子：--C(.dbd.Y)NR.sup.4 R.sup.5的基团，其中R.sup.4是氢，烷基或烯基，R.sup.5是烷基，烯基羧酸烷酯或单核芳基，或R.sup.4和R.sup.5可以与它们连接的氮原子结合形成具有1到3个杂环原子的5-到7成员杂环环；Y是O或S；X是烷基，烷氧羰基烷基或氰基；m是0到2的整数，n和n'是具有1到2的整数值，虚线表示可选的碳到碳双键，含有该化合物作为驱虫剂的组合物以及新化合物。
• Arthropod repellents
  申请人：Rohm and Haas Company

  公开号：US04507291A1

  公开（公告）日：1985-03-26

  This invention relates to a method of using compounds of the formula: ##STR1## wherein R.sup.1 is hydrogen, alkyl or alkenyl; R.sup.2 is hydrogen, alkyl, cycloalkyl or mononuclear aryl or R.sup.1 and R.sup.2, taken together with the carbon atom to which they are attached, form a cycloalkyl or cycloalkoxyalkyl; R.sup.3 is hydroxy, alkyl, alkoxycarbonyl, hydroxy lower alkyl or a radical of the formula: --C(.dbd.Y)NR.sup.4 R.sup.5 wherein R.sup.4 is hydrogen, alkyl, alkenyl, R.sup.5 is alkyl, alkenyl, alkoxyalkyl, carbalkoxy, mononuclear aryl, or R.sup.4 and R.sup.5 may be joined together with the nitrogen atom to which they are attached to form a 5 to 7 membered heterocyclic ring having from 1 to 3 hetero atoms; Y is O or S; X is alkyl, alkoxycarbonylalkyl or cyano; m is an integer of 0 to 2 and n and n' are integers each having a value of 1 to 2 and the dotted line indicates an optional double bond anywhere in the ring, compositions containing said compounds as insect repellents and to novel compounds.

  本发明涉及一种使用下列式的化合物的方法：其中R.sup.1是氢，烷基或烯基；R.sup.2是氢，烷基，环烷基或单核芳基或R.sup.1和R.sup.2与它们连接的碳原子一起形成环烷基或环烷氧基烷基；R.sup.3是羟基，烷基，烷氧羰基，羟基较低烷基或式的基团：--C（.dbd.Y）NR.sup.4 R.sup.5，其中R.sup.4是氢，烷基，烯基，R.sup.5是烷基，烯基，烷氧基烷基，羰基烷氧基，单核芳基，或R.sup.4和R.sup.5可以与它们连接的氮原子结合形成具有1至3个杂原子的5至7元杂环；Y是O或S；X是烷基，烷氧羰基烷基或氰基；m是0至2的整数，n和n'是具有值为1至2的整数，点线表示环中任意位置的可选双键，含有上述化合物的组合物作为驱虫剂以及新化合物。