N-环己基四氢-2H-吡喃-4-胺盐酸盐 | 859521-69-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: N-环己基四氢-2H-吡喃-4-胺盐酸盐
• 中文别名: N-环己基-四氢-2H-吡喃-4-胺
• 英文名称: cyclohexaneyl-(tetrahydro-pyran-4-yl)-amine
• 英文别名: cyclohexyl-(tetrahydro-pyran-4-yl)-amine；4-(cyclohexyl-amino)-tetrahydropyran；N-cyclohexyloxan-4-amine
• CAS: 859521-69-0
• 化学式: C₁₁H₂₁NO
• mdl: MFCD08059245
• 分子量: 183.294
• InChiKey: WGSUEWAHEXYQGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  21.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2932999099

反应信息

• 作为反应物：
  描述：

  5-环丙基异噁唑-3-羰酰氯 、 N-环己基四氢-2H-吡喃-4-胺盐酸盐 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 N-cyclohexyl-5-cyclopropyl-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
  参考文献：
  名称：

  Discovery, design and synthesis of a selective S1P3 receptor allosteric agonist

  摘要：

  Potent and selective S1P(3) receptor (S1P(3)-R) agonists may represent important proof-of-principle tools used to clarify the receptor biological function and assess the therapeutic potential of the S1P(3)-R in cardiovascular, inflammatory and pulmonary diseases. N, N-Dicyclohexyl-5-propylisoxazole-3-carboxamide was identified by a high-throughput screening of MLSMR library as a promising S1P(3)-R agonist. Rational chemical modifications of the hit allowed the identification of N, N-dicyclohexyl-5-cyclopropylisoxazole-3-carboxamide, a S1P(3)-R agonist endowed with submicromolar activity and exquisite selectivity over the remaining S1P(1,2,4,5)-R family members. A combination of ligand competition, site-directed mutagenesis and molecular modeling studies showed that the N, N-dicyclohexyl-5-cyclopropylisoxazole-3-carboxamide is an allosteric agonist and binds to the S1P(3)-R in a manner that does not disrupt the S1P(3)-R-S1P binding. The lead molecule herein disclosed constitutes a valuable pharmacological tool to explore the molecular basis of the receptor function, and provides the bases for further rational design of more potent and drug-like S1P(3)-R allosteric agonists. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.09.075

文献信息

• Pyridazinones as antagonists of alpha4 integrins
  申请人：Barbay Kent

  公开号：US20050192279A1

  公开（公告）日：2005-09-01

  The present invention relates to certain novel compounds of Formula (I): methods for preparing these compounds, compositions, intermediates and derivatives thereof and for the treatment of integrin mediated disorders.

  本发明涉及某些化合物的新颖结构，其化学式为（I）：制备这些化合物的方法，组合物，中间体及其衍生物以及用于治疗整合素介导的疾病。
• NOVEL AND SELECTIVE CCR2 ANTAGONISTS
  申请人：EBEL Heiner

  公开号：US20130172348A1

  公开（公告）日：2013-07-04

  The present invention relates to novel and selective antagonists for CCR2 (CC chemokine receptor 2) and their use for providing medicaments for treating conditions and diseases, especially pulmonary diseases like asthma and COPD as well as pain.

  本发明涉及用于治疗疾病和病症的新型选择性CCR2（CC趋化因子受体2）拮抗剂，特别是用于治疗哮喘和慢性阻塞性肺疾病（COPD）以及疼痛的药物。
• [EN] HETEROARYL-UREAS AND THEIR USE AS GLUCOKINASE ACTIVATORS<br/>[FR] HETEROARYL-UREES ET LEUR UTILISATION EN TANT QU'ACTIVATEURS DE GLUCOKINASE
  申请人：NOVO NORDISK AS

  公开号：WO2005066145A1

  公开（公告）日：2005-07-21

  This invention relates to compounds that are of formula (I) wherein A is heteroaryl and R1 and R2 are both cyclic residues, that are activators of glucokinase and thus may be useful for the management, treatment, control, or adjunct treatment of diseases, where increasing glucokinase activity is beneficial .

  这项发明涉及具有以下结构的化合物（I），其中A是杂环烷基，R1和R2都是环状残基，这些化合物是葡萄糖激酶的激活剂，因此可能对管理、治疗、控制或辅助治疗需要增加葡萄糖激酶活性的疾病有益。
• Combinations of Pyrazole Kinase Inhibitors and Further Antitumor Agents
  申请人：Curry Jayne Elizabeth

  公开号：US20080161355A1

  公开（公告）日：2008-07-03

  The invention provides a combination of a compound having the formula (0) and two or more further anti-cancer agents: or salts or tautomers or N-oxides or solvates thereof; wherein X is a group R 1 -A-NR 4 — or a 5- or 6-membered carbocyclic or heterocyclic ring; A is a bond, SO2, C═O, NR 9 (C═O) or 0(C═O) wherein R 9 is hydrogen or C 1-4 hydrocarbyl optionally substituted by hydroxy or C 1-4 alkoxy; Y is a bond or an alkylene chain of 1, 2 or 3 carbon atoms in length; R 1 is hydrogen; a carbocyclic or heterocyclic group having from 3 to 12 ring members; or a C 1-8 hydrocarbyl group optionally substituted by one or more substituents selected from halogen (e.g. fluorine), hydroxy, C 1-4 hydrocarbyloxy, amino, mono- or di-C 1-4 hydrocarbylamino, and carbocyclic or heterocyclic groups having from 3 to 12 ring members, and wherein 1 or 2 of the carbon atoms of the hydrocarbyl group may optionally be replaced by an atom or group selected from O, S, NH, SO, SO 2 ; R 2 is hydrogen; halogen; C 1-4 alkoxy (e.g. methoxy); or a C 1-4 hydrocarbyl group optionally substituted by halogen (e.g. fluorine), hydroxyl or C 1-4 alkoxy (e.g. methoxy); R 3 is selected from hydrogen and carbocyclic and heterocyclic groups having from 3 to 12 ring members; and R 4 is hydrogen or a C 1-4 hydrocarbyl group optionally substituted by halogen (e.g. fluorine), hydroxyl or C 1-4 alkoxy (e.g. methoxy).

  本发明提供了一种由具有公式（0）的化合物和两种或更多进一步的抗癌剂组成的组合物：或其盐或互变异构体或N-氧化物或溶剂化物；其中X是一个R1-A-NR4-或一个5-或6-成员的碳环或杂环环；A是一个键，SO2，C═O，NR9（C═O）或0（C═O），其中R9是氢或C1-4烃基，可以选择地被羟基或C1-4烷氧基取代；Y是一个键或长度为1、2或3个碳原子的烷基链；R1是氢；具有3到12个环成员的碳环或杂环基团；或者是一个C1-8烃基，可以选择地被一个或多个取代基所取代，所述取代基选自卤素（例如氟）、羟基、C1-4烃氧基、氨基、单-或双C1-4烃基氨基和具有从3到12个环成员的碳环或杂环基团，其中烃基的1或2个碳原子可以选择性地被O、S、NH、SO、SO2中的一个原子或基取代；R2是氢；卤素；C1-4烷氧基（例如甲氧基）；或一个C1-4烃基，可以选择地被卤素（例如氟）、羟基或C1-4烷氧基（例如甲氧基）所取代；R3选自氢和具有从3到12个环成员的碳环和杂环基团；R4是氢或一个C1-4烃基，可以选择地被卤素（例如氟）、羟基或C1-4烷氧基（例如甲氧基）所取代。
• Pharmaceutical Compounds
  申请人：Curry Jayne Elizabeth

  公开号：US20080161251A1

  公开（公告）日：2008-07-03

  The invention provides a combination of a cytotoxic compound or signalling inhibitor and a compound having the formula (0): or salts or tautomers or N-oxides or solvates thereof; wherein X is a group R 1 -A-NR 4 - or a 5- or 6-membered carbocyclic or heterocyclic ring; A is a bond, SO 2 , C═O, NR g (C═O) or 0(C═O) wherein R g is hydrogen or C 1-4 hydrocarbyl optionally substituted by hydroxy or C 1-4 alkoxy; Y is a bond or an alkylene chain of 1, 2 or 3 carbon atoms in length; R 1 is hydrogen; a carbocyclic or heterocyclic group having from 3 to 12 ring members; or a C 1-8 hydrocarbyl group optionally substituted by one or more substituents selected from halogen (e.g. fluorine), hydroxy, C 1-4 hydrocarbyloxy, amino, mono- or di-C 1-4 hydrocarbylamino, and carbocyclic or heterocyclic groups having from 3 to 12 ring members, and wherein 1 or 2 of the carbon atoms of the hydrocarbyl group may optionally be replaced by an atom or group selected from O, S, NH, SO, SO 2 ; R 2 is hydrogen; halogen; C 1-4 alkoxy (e.g. methoxy); or a C 1-4 hydrocarbyl group optionally substituted by halogen (e.g. fluorine), hydroxyl or C 1-4 alkoxy (e.g. methoxy); R 3 is selected from hydrogen and carbocyclic and heterocyclic groups having from 3 to 12 ring members; and R 4 is hydrogen or a C 1-4 hydrocarbyl group optionally substituted by halogen (e.g. fluorine), hydroxyl or C 1-4 alkoxy (e.g. methoxy).

  本发明提供了一种细胞毒性化合物或信号抑制剂与式(0)的化合物或其盐、互变异构体、N-氧化物或溶剂化物的组合物；其中X是一个R1-A-NR4-或5-或6-成员的碳环或杂环；A是一个键，SO2，C═O，NRg(C═O)或0(C═O)，其中Rg是氢或C1-4羟基或C1-4烷氧基取代的烷基；Y是一个键或1、2或3个碳原子长的烷基链；R1是氢；一个从3到12个环成员的碳环或杂环基团；或一个C1-8烷基基团，可选地取代一个或多个取代基，所述取代基选自卤素（例如氟）、羟基、C1-4烷氧基、氨基、C1-4单取代或双取代烷基氨基和从3到12个环成员的碳环或杂环基团，其中烷基基团的1或2个碳原子可以选为O、S、NH、SO或SO2中的原子或基团；R2是氢；卤素；C1-4烷氧基（例如甲氧基）；或一个C1-4烷基基团，可选地取代卤素（例如氟）、羟基或C1-4烷氧基（例如甲氧基）；R3选自氢和从3到12个环成员的碳环或杂环基团；R4是氢或一个C1-4烷基基团，可选地取代卤素（例如氟）、羟基或C1-4烷氧基（例如甲氧基）。