5,5-二甲基-2-氧代环己烷羧酸乙酯 | 64229-88-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 5,5-二甲基-2-氧代环己烷羧酸乙酯
• 英文名称: 5,5-dimethyl-2-oxo-cyclohexanecarboxylic acid ethyl ester
• 英文别名: 5,5-Dimethyl-2-oxo-cyclohexancarbonsaeure-aethylester；Ethyl 5,5-dimethyl-2-oxocyclohexanecarboxylate；5,5-Dimethyl-2-oxocyclohexan-1-carbonsaeureethylester；ethyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
• CAS: 64229-88-5
• 化学式: C₁₁H₁₈O₃
• 分子量: 198.262
• InChiKey: YFWUTWTUCSYNIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 储存条件：
  室温且干燥

反应信息

• 作为反应物：
  描述：

  5,5-二甲基-2-氧代环己烷羧酸乙酯 在 盐酸 、 水 作用下， 生成 4,4-二甲基环己酮
  参考文献：
  名称：

  A DIRECT SYNTHESIS OF γ,γ-DIMETHYLPIMELIC ACID

  摘要：

  DOI：

  10.1021/jo01134a008
• 作为产物：
  描述：

  4,4-dimethyl-heptanedioic acid diethyl ester 在 sodium 作用下， 生成 5,5-二甲基-2-氧代环己烷羧酸乙酯
  参考文献：
  名称：

  A DIRECT SYNTHESIS OF γ,γ-DIMETHYLPIMELIC ACID

  摘要：

  DOI：

  10.1021/jo01134a008

文献信息

• Oxadiazole derivatives as S1P1 receptor agonists
  申请人：Almirall, S.A.

  公开号：EP2210890A1

  公开（公告）日：2010-07-28

  New compounds having the chemical structure of formula (I) or pharmaceutically acceptable salts or N-oxides thereof wherein A is selected from the group consisting of -N-, -O- and -S-; B and C independently are selected from the group consisting of -N- and -O-, with the proviso that at least two of A, B and C are nitrogen atoms; G1 is selected from the group consisting of nitrogen atoms and -CRC- groups, wherein RC represents a hydrogen atom, a halogen atom, a C1-4 alkyl group or a C1-4 alkoxy group; R1 is selected from the group consisting of hydrogen atoms, C1-4 alkyl groups, C1-4 alkoxy groups, C3-4 cycloalkyl groups, and -NRdRe groups wherein Rd and Re are independently selected from hydrogen atoms and C1-4 alkyl groups; R2 and R3 are independently selected from the group consisting of hydrogen atoms and C1-4 alkyl groups; R4, R5 and R7 are independently selected from the group consisting of hydrogen atoms, halogen atoms, C1-4 alkyl groups, C1-4 alkoxy groups and C1-4 haloalkyl groups; R6 represents a C1-4 alkyl group or a C1-4 hydroxyalkyl group; or R6 is selected from the group consisting of -S(O)2-NRaRb groups, -(CRfRg)n-(CRhRi)x-(CRjRk)y-NRaRb groups, -(CH2)n-NRaRb groups, -O-(CH2)n-NRaRb groups, -(CH2)n-COOH groups, -(CH2)n-NRa-CO-Rb' groups, -(CH2)n-NRa-(CH2)p-(NH)q-SO-CH3 groups and -(CH2)n-CO-NRaRb groups, wherein n, p, x and y are each independently integers from 0 to 3, q is 0 or 1, Rf, Rg, Rh, Ri, Rj and Rk independently represent hydrogen atoms or halogen atoms, Rb' is selected from the group consisting of methylsulphonyl groups, C1-4 alkyl groups, C1-4 hydroxyalkyl groups, C1-4 carboxyalkyl groups, and C1-4 haloalkyl groups; Ra and Rb are independently selected from the group consisting of hydrogen atoms, methylsulphonyl groups, C1-4 alkyl groups, C1-4 hydroxyalkyl groups, C1-4 carboxyalkyl groups, and C1-4 haloalkyl groups, or Ra and Rb together with the nitrogen atom to which they are attached form a 4 to 6 membered, saturated heterocyclic group, which contains, as heteroatoms, one or two nitrogen atoms and which is substituted by a carboxyl group or a C1-4 carboxyalkyl group; or Rc together with R6 form a C5-8 carbocyclic ring optionally substituted by - NHR' wherein R' represents a hydrogen atom or a 61-4 carboxyalkyl group.

  新化合物具有化学结构的公式(I)或其药学上可接受的盐或N-氧化物，其中 A选自由-N-，-O-和-S-组; B和C独立地选自- N-和-O-组，但至少两个A，B和C是氮原子; G1选自氮原子和-CRC-基团组，其中RC代表氢原子，卤素原子，C1-4烷基基团或C1-4烷氧基团; R1选自氢原子，C1-4烷基基团，C1-4烷氧基团，C3-4环烷基基团和-NRdRe基团，其中Rd和Re独立地选自氢原子和C1-4烷基基团; R2和R3独立地选自氢原子和C1-4烷基基团; R4，R5和R7独立地选自氢原子，卤素原子，C1-4烷基基团，C1-4烷氧基团和C1-4卤代烷基基团; R6代表C1-4烷基基团或C1-4羟基烷基基团; 或R6选自-S(O)2-NRaRb基团，-(CRfRg)n-(CRhRi)x-(CRjRk)y-NRaRb基团， -(CH2)n-NRaRb基团，-O-(CH2)n-NRaRb基团，-(CH2)n-COOH基团，-(CH2)n-NRa-CO-Rb'基团，-(CH2)n-NRa-(CH2)p-(NH)q-SO-CH3基团和-(CH2)n-CO-NRaRb基团，其中 n，p，x和y分别独立地为0到3的整数， q为0或1， Rf，Rg，Rh，Ri，Rj和Rk独立地代表氢原子或卤素原子， Rb'选自甲磺酰基团，C1-4烷基基团，C1-4羟基烷基基团，C1-4羧基烷基基团和C1-4卤代烷基基团组; Ra和Rb独立地选自氢原子，甲磺酰基团，C1-4烷基基团，C1-4羟基烷基基团，C1-4羧基烷基基团和C1-4卤代烷基基团，或 Ra和Rb与它们连接的氮原子一起形成一个含有4到6个成员的饱和杂环基团，其中作为杂原子，含有一个或两个氮原子，并且被羧基或C1-4羧基烷基基团取代; 或 Rc与R6一起形成一个C5-8碳环戊环，可选择地被-NHR'取代，其中R'代表氢原子或C1-4羧基烷基基团。
• Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors
  作者：Fumiyuki Shirai、Takeshi Tsumura、Yoko Yashiroda、Hitomi Yuki、Hideaki Niwa、Shin Sato、Tsubasa Chikada、Yasuko Koda、Kenichi Washizuka、Nobuko Yoshimoto、Masako Abe、Tetsuo Onuki、Yui Mazaki、Chizuko Hirama、Takehiro Fukami、Hirofumi Watanabe、Teruki Honma、Takashi Umehara、Mikako Shirouzu、Masayuki Okue、Yuko Kano、Takashi Watanabe、Kouichi Kitamura、Eiki Shitara、Yukiko Muramatsu、Haruka Yoshida、Anna Mizutani、Hiroyuki Seimiya、Minoru Yoshida、Hiroo Koyama

  DOI：10.1021/acs.jmedchem.8b01888

  日期：2019.4.11

  pathway inhibition on tumor growth, we set out to find small-molecule inhibitors of TNKS/TNKS2 with suitable drug-like properties. Starting from 1a, a high-throughput screening hit, the spiroindoline derivative 40c (RK-287107) was discovered as a potent TNKS/TNKS2 inhibitor with >7000-fold selectivity against the PARP1 enzyme, which inhibits WNT-responsive TCF reporter activity and proliferation of human

  经典的WNT途径在癌症发病机理中起重要作用。据报道，抑制端粒聚合酶（TNKS / TNKS2）的聚（ADP-核糖）聚合酶催化活性可通过防止AXIN（Wnt /β的负调节剂）的多聚ADP-核糖基化依赖性降解来降低Wnt /β-catenin信号。 -catenin信号传导。为了研究tankyrase和Wnt途径抑制对肿瘤生长的影响，我们着手寻找具有类似药物性质的TNKS / TNKS2小分子抑制剂。从1a开始，它是一种高通量筛选命中物，螺环丝氨酸衍生物40c（RK-287107）被发现是一种有效的TNKS / TNKS2抑制剂，对PARP1酶的选择性> 7000倍，从而抑制了WNT响应的TCF报道分子的活性和增殖。人结肠直肠癌细胞系COLO-320DM的制备。在小鼠异种移植模型中，RK-287107还显示出剂量依赖性的肿瘤生长抑制作用。这些观察结果表明，RK-287107是一种有前途的先导化
• Synthesis of Methyl-substituted 1-Cyclopentene-1-carboxylates and Related Compounds
  作者：Akira Takeda、K\={o}ichi Shinhama、Sadao Tsuboi

  DOI：10.1246/bcsj.50.1831

  日期：1977.7

  The treatment of methyl-substituted 1-chloro-2-oxo-1-cyclohexanecarboxylic esters (7a–e) with anhydrous Na2CO3 in refluxing xylene gave the corresponding methyl-substituted 1-cyclopentene-1-carboxylic esters (1a–e). Several intermediates important in the synthesis of natural products, such as 4,4-dimethyl-1-cyclopentene-1-carbaldehyde (9), 5-methyl-1-cyclopentene-1-carbaldehyde (12), α-(3-methyl-1

  在回流的二甲苯中用无水 Na2CO3 处理甲基取代的 1-氯-2-氧代-1-环己烷羧酸酯（7a-e）得到相应的甲基取代的 1-环戊烯-1-羧酸酯（1a-e）。天然产物合成中的几种重要中间体，如 4,4-二甲基-1-环戊烯-1-甲醛 (9)、5-甲基-1-环戊烯-1-甲醛 (12)、α-(3-甲基-1-环戊烯基)丙酸(16)和2-甲基-3-氧代-1-环戊烯-1-羧酸乙酯(17)已分别从酯1e、1d、1b和1a开始制备。
• OXADIAZOLE DERIVATIVES AS S1P1 RECEPTOR ANTAGONISTS
  申请人：Aguilar Izquierdo Nuria

  公开号：US20110274657A1

  公开（公告）日：2011-11-10

  The present disclosure relates to oxadiazole derivatives of formula (I) as well as pharmaceutical compositions comprising them, and their use in therapy as agonists of the S1P1 receptor.

  本公开涉及公式（I）的噁唑啉衍生物，以及包含它们的药物组合物，以及它们作为S1P1受体激动剂在治疗中的使用。
• CYCLOALKENE DERIVATIVES, PROCESS FOR PRODUCING THE SAME, AND USE
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP1063228A1

  公开（公告）日：2000-12-27

  Compounds represented by formula (1a) or salts thereof, which are preventives/remedies for heart diseases, autoimmune diseases, inflammatory diseases, septic shock, etc., wherein R represents an optionally substituted aliphatic hydrocarbon group, optionally substituted aromatic hydrocarbon group, optionally substituted heterocyclic group, group represented by OR1 (wherein R1 represents hydrogen or an optionally substituted aliphatic hydrocarbon group), or group represented by formula (A) (wherein R1b band R1c are the same or different and each represents hydrogen or an optionally substituted aliphatic hydrocarbon group); R0 represents hydrogen or an aliphatic hydrocarbon group, or R and R0 in combination represent a bond; Ar represents an optionally substituted aromatic hydrocarbon group; and (B) or (C) where n is an integer of 1 to 4.

  式(1a)代表的化合物或其盐，可预防/治疗心脏病、自身免疫性疾病、炎症性疾病、脓毒性休克等、其中 R 代表任选取代的脂肪族烃基、任选取代的芳香族烃基、任选取代的杂环基、由 OR1 代表的基团（其中 R1 代表氢或任选取代的脂肪族烃基）或由式（A）代表的基团（其中 R1b 带 R1c 相同或不同，且各自代表氢或任选取代的脂肪族烃基）；R0 代表氢或脂族烃基，或 R 和 R0 结合代表键； Ar 代表任选取代的芳族烃基；以及 (B) 或 (C) 其中 n 为 1 至 4 的整数。