(R)-7-叔丁氧基羰基氨基-5-氮杂螺[2.4]庚烷 | 127199-44-4

• 物质功能分类: 有机原料 - 螺环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 中文名称: (R)-7-叔丁氧基羰基氨基-5-氮杂螺[2.4]庚烷
• 中文别名: N-(7R)-5-氮杂螺[2.4]庚烷-7-基-氨基甲酸叔丁酯；(R)-5-氮杂螺[2.4]庚烷-7-基-氨基甲酸叔丁酯；(R)-7-N-BOC-5-氮杂螺[2.4]庚烷
• 英文名称: 7(R)-<(tert-butoxycarbonyl)amino>-5-azaspiro<2.4>heptane
• 英文别名: tert-butyl N-((7R)-5-azaspiro[2.4]heptan-7-yl)carbamate；tert-butyl (R)-(5-azaspiro[2.4]heptan-7-yl)carbamate；tert-butyl (7R)-5-azaspiro[2.4]heptan-7-ylcarbamate；(R)-tert-butyl 5-azaspiro[2.4]heptan-7-ylcarbamate；(R)-N-Boc-5-azaspiro[2.4]heptan-7-amine；tert-butyl N-[(7R)-5-azaspiro[2.4]heptan-7-yl]carbamate
• CAS: 127199-44-4
• 化学式: C₁₁H₂₀N₂O₂
• 分子量: 212.292
• InChiKey: CGEBPOMWRHSMLI-QMMMGPOBSA-N

物化性质

• 沸点：
  329.0±31.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3 (20 ºC 760 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  50.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (R)-tert-Butyl 5-azaspiro[2.4]heptan-7-ylcarbamate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: (R)-tert-Butyl 5-azaspiro[2.4]heptan-7-ylcarbamate
CAS number: 127199-44-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C11H20N2O2
Molecular weight: 212.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (R)-7-叔丁氧基羰基氨基-5-氮杂螺[2.4]庚烷 在 盐酸 、 三乙胺 作用下， 以 乙腈 为溶剂， 反应 5.25h， 生成 7-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
  参考文献：
  名称：

  （氟环丙基）喹诺酮类。2.手性7-（7-氨基-5-氮杂螺[2.4]庚-5-基）-1-（2-氟环丙基）喹诺酮类抗菌剂的合成及立体化学构效关系。

  摘要：

  合成一系列新颖的手性7-（7-氨基-5-氮杂螺[2.4]庚-4-基）-8-氯-1-（2-氟代环丙基）-喹诺酮，作为对1的研究项目的延续-（2-氟环丙基）-喹诺酮类化合物，通过考虑分子的立体化学和物理化学性质而确定。通过X射线晶体学分析确定1-（顺-2-氟环丙基）部分和7-（7-氨基-5-氮杂-[2.4]庚-5-基）部分的绝对构型。立体化学结构-活性关系研究表明，1-[（（1R，2S）-2-氟环丙基]和7-[（7S）-氨基-5-azaspiro [2.4]庚-5-基]衍生物对革兰-阳性和革兰氏阴性菌比其他立体异构体和7-[（（7S）-7-氨基-5-氮杂螺[2.4]-庚-5-基] -8-氯-1-[（1R，2S）-2 -氟环丙基]喹诺酮（33）是所有立体异构体中最有效的。

  DOI：

  10.1021/jm00046a019
• 作为产物：
  描述：

  7-(R)-amino-5-<1(R)-phenylethyl>-5-azaspiro<2.4>heptane 在 5% Pd on active carbon 氢气 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 10.0h， 生成 (R)-7-叔丁氧基羰基氨基-5-氮杂螺[2.4]庚烷
  参考文献：
  名称：

  （氟环丙基）喹诺酮类。2.手性7-（7-氨基-5-氮杂螺[2.4]庚-5-基）-1-（2-氟环丙基）喹诺酮类抗菌剂的合成及立体化学构效关系。

  摘要：

  合成一系列新颖的手性7-（7-氨基-5-氮杂螺[2.4]庚-4-基）-8-氯-1-（2-氟代环丙基）-喹诺酮，作为对1的研究项目的延续-（2-氟环丙基）-喹诺酮类化合物，通过考虑分子的立体化学和物理化学性质而确定。通过X射线晶体学分析确定1-（顺-2-氟环丙基）部分和7-（7-氨基-5-氮杂-[2.4]庚-5-基）部分的绝对构型。立体化学结构-活性关系研究表明，1-[（（1R，2S）-2-氟环丙基]和7-[（7S）-氨基-5-azaspiro [2.4]庚-5-基]衍生物对革兰-阳性和革兰氏阴性菌比其他立体异构体和7-[（（7S）-7-氨基-5-氮杂螺[2.4]-庚-5-基] -8-氯-1-[（1R，2S）-2 -氟环丙基]喹诺酮（33）是所有立体异构体中最有效的。

  DOI：

  10.1021/jm00046a019

文献信息

• [EN] TRICYCLIC GYRASE INHIBITORS FOR USE AS ANTIBACTERIAL AGENTS<br/>[FR] INHIBITEURS TRICYCLIQUES DE GYRASE UTILISABLES COMME AGENTS ANTIBACTÉRIENS
  申请人：TRIUS THERAPEUTICS INC

  公开号：WO2014043272A1

  公开（公告）日：2014-03-20

  Disclosed herein are compounds having the structure of Formula I and pharmaceutically suitable salts, esters, and prodrugs thereof that are useful as antibacterially effective tricyclic gyrase inhibitors. In addition, species of tricyclic gyrase inhibitors compounds are also disclosed herein. Related pharmaceutical compositions, uses and methods of making the compounds are also contemplated.

  本文披露了具有化学式I结构的化合物及其药用盐、酯和前药，这些化合物可用作抗菌有效的三环酶抑制剂。此外，本文还披露了三环酶抑制剂化合物的种属。还考虑了相关的药用组合物、用途和制备这些化合物的方法。
• [EN] ANTICANCER COMBINATION THERAPY WITH N-(1-ACRYLOYL-AZETIDIN-3-YL)-2-((1H-INDAZOL-3-YL)AMINO)METHYL)-1H-IMIDAZOLE-5-CARBOXAMIDE INHIBITOR OF KRAS-G12C<br/>[FR] POLYTHÉRAPIE ANTICANCÉREUSE AVEC UN INHIBITEUR DE N-(1-ACRYLOYL-AZÉTIDIN-3-YL)-2-((1H-INDAZOL-3-YL) AMINO) MÉTHYL)-1 H-IMIDAZOLE-5-CARBOXAMIDE DE KRAS-G12C
  申请人：TAIHO PHARMACEUTICAL CO LTD

  公开号：WO2021215545A1

  公开（公告）日：2021-10-28

  A method of treating cancer comprises administering: (a) a therapeutically effective amount of a compound of Formula (I) or a pharmaceutically acceptable salt thereof; and (b) a therapeutically effective amount of an additional anti-cancer agent, to a subject in need of such treatment, the compound of Formula (I) being: where X, R1, R2, ring A, L1, L2, L3, and R5 are as defined in this disclosure.

  治疗癌症的方法包括向需要此类治疗的受试者施用：(a) 公式(I)的化合物或其药用可接受的盐的治疗有效量；和(b) 另一种抗癌药物的治疗有效量，其中公式(I)的化合物为：其中X、R1、R2、环A、L1、L2、L3和R5的定义如本公开说明书中所定义。
• [EN] PYRAZOLOTRIAZINES<br/>[FR] PYRAZOLOTRIAZINES
  申请人：BAYER AG

  公开号：WO2021116178A1

  公开（公告）日：2021-06-17

  The present invention provides compounds of general formula (I), in which X, R1, R2 and R3 are as described and defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions for the treatment and/or prophylaxis of diseases, in particular of hyperproliferative disorders such as cancer disorders, as a sole agent or in combination with other active ingredients.

  本发明提供了具有通用公式（I）的化合物，其中X，R1，R2和R3如本文所述和定义，制备所述化合物的方法，用于制备所述化合物的有用中间化合物，包含所述化合物的药物组合物和组合，以及使用所述化合物用于制造用于治疗和/或预防疾病的药物组合物，特别是作为单一剂或与其他活性成分结合使用的过度增殖障碍，如癌症疾病。
• [EN] ERBB/BTK INHIBITORS<br/>[FR] INHIBITEURS DE ERBB/BTK
  申请人：DIZAL JIANGSU PHARMACEUTICAL CO LTD

  公开号：WO2019149164A1

  公开（公告）日：2019-08-08

  Disclosed are compounds inhibiting ErbBs (e. g., EGFR or Her 2), especially mutant forms of ErbBs, and BTK, pharmaceutically acceptable salts, hydrates, solvates or stereoisomers thereof and pharmaceutical compositions comprising the compounds. The compound and the pharmaceutical composition can effectively treat ErbBs (especially mutant forms of ErbBs) or BTK associated diseases, including cancer.

  揭示了抑制ErbBs（例如EGFR或Her 2），特别是ErbBs的突变形式，以及BTK的化合物，其药用盐、水合物、溶剂合物或立体异构体，以及包含这些化合物的药物组合物。该化合物和药物组合物可以有效治疗ErbBs（特别是ErbBs的突变形式）或与BTK相关的疾病，包括癌症。
• TRICYCLIC GYRASE INHIBITORS
  申请人：Bensen Daniel

  公开号：US20120238751A1

  公开（公告）日：2012-09-20

  Disclosed herein are compounds having the structure of Formula I and pharmaceutically suitable salts, esters, and prodrugs thereof that are useful as antibacterially effective tricyclic gyrase inhibitors. Related pharmaceutical compositions, uses and methods of making the compounds are also contemplated.

  本文披露了具有式I结构的化合物，以及作为抗菌有效的三环酶抑制剂的药用盐、酯和前药，相关的药物组合物、用途和制备该化合物的方法也在考虑之中。