CAS: 472967-95-6; Tert-Butyl 2-((4S,6S)-6-(2-(2-(4-Fluorophenyl)-5-Isopropyl-3-Phenyl-4-(Phenylcarbamoyl)-1H-Pyrrol-1-yl)Ethyl)-2,2-Dimethyl-1,3-Dioxan-4-yl)Acetate

该化合物是一个复杂的有机化合物,其特点是分子结构复杂,包括诸如酯,二氧烷和芳香环等多种功能组,由于芳香糖和异丁基酸组的存在,该产品有可能表现出中度至高亲脂性,从而影响其在有机溶剂中的溶解性.4S,6S)配置所显示的立体化学显示的具体空间安排可能影响到其生物活动和与其他分子的相互作用.此外,在结构中存在氟原子可以增强化合物的代谢稳定性并影响其药用动力特性.总体而言,该化合物可能具有医药化学应用的潜力,特别是在药物的开发方面,因为其独特的结构特征和潜在的生物活动.

英文名称Tert-Butyl 2-((4S,6S)-6-(2-(2-(4-Fluorophenyl)-5-Isopropyl-3-Phenyl-4-(Phenylcarbamoyl)-1H-Pyrrol-1-yl)Ethyl)-2,2-Dimethyl-1,3-Dioxan-4-yl)Acetate
中文名称2-甲基-2-丙基(6-{2-[2-(4-氟苯基)-5-异丙基-3-苯基-4-(苯基氨基甲酰)-1H-吡咯-1-基]乙基}-2,2-二甲基-1,3-二恶烷-4-基)乙酸酯
IUPAC名称tert-butyl 2-((4S,6S)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
其它别名(3S,5S)-Atorvastatin Acetonide Tert-Butyl Ester; (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-Methylethyl)-3-Phenyl-4-[(Phenylamino)Carbonyl]-1H-Pyrrol-1-Yl]Ethyl]-2,2-Dimethyl-1,3-Dioxane-4-Acetic Acid 1,1-Dimethylethyl Ester; Atorvastatin Acetonide T-Butyl Ester (3S,5S)-Isomer; Atorvastatin Calcium-24; Atorvastatin Impurity 23/(3S,5S)-Atorvastatin Acetonide Tert-Butyl Ester/(4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-Methylethyl)-3-Phenyl-4-[(Phenylamino)Carbonyl]-1H-Pyrrol-1-Yl]Ethyl]-2,2-Dimethyl-1,3-Dioxane-4-Acetic Acid 1,1-Dimethylethyl Ester; Tert-Butyl 2-[(4S,6S)-6-[2-[2-(4-Fluorophenyl)-3-Phenyl-4-(Phenylcarbamoyl)-5-Propan-2-Ylpyrrol-1-Yl]Ethyl]-2,2-Dimethyl-1,3-Dioxan-4-Yl]Acetate; Tert-Butyl 2-((4S,6S)-6-(2-(2-(4-Fluorophenyl)-5-Isopropyl-3-Phenyl-4-(Phenylcarbamoyl)-1H-Pyrrol-1-Yl)Ethyl)-2,2-Dimethyl-1,3-Dioxan-4-Yl)Acetate; (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-Methylethyl)-3-Phenyl-4-[(Phenyl Amino)Carbonyl]-1H-Pyrrol-1-Yl]Ethyl]-2,2-Dimethyl-1,3-Dioxane-4-Acetic Acid T-Butyl Ester
CAS编号472967-95-6
MFCD编号:MFCD12031519
FDA UNII编号:L78P8498YG
分子式:C40H47FN2O5分子量:654.82
产品CID: 1466274
产品分类分析化学 → 标准品 → 药典标准品和杂质标准品

相似结构搜索
InChIKey: NPPZOMYSGNZDKY-ACHIHNKUSA-N
InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)
计算化学: 氢键受体数6.0氢键供体数1.0可旋转键数12.0

物理性质

熔点52-55°C
沸点678.0±55.0 °C(预测)
闪点363.863 °C
密度1.14±0.1 g/cm3(预测)
pKa:13.57±0.70(预测)
PSA:78.79
LogP:9.442
折射率1.569
蒸汽压0 mmHg at 25 °C
溶解性Chloroform (Slightly), Ethyl Acetate, Methanol (Slightly)
外观形态淡黄色至黄色固体
储存条件-20°C 冷藏

MSDS等安全信息

上下游产品

tert-butyl (4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate 2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide Methyl 4-methyl-3-oxopentanoate 4-methyl-3-oxo-N-phenylpentanamide (-)-Atorvastatin atorvastatin sodium

合成工艺路线路线简述

📜4-甲基-3-氧代-N-苯基-2-(苯甲烯基)戊酰胺置于三甲基乙酸体系中,用甲苯作为反应溶剂,化学反应 20.0H,反应生成 2-甲基-2-丙基(6-{2-[2-(4-氟苯基)-5-异丙基-3-苯基-4-(苯基氨基甲酰)-1H-吡咯-1-基]乙基}-2,2-二甲基-1,3-二恶烷-4-基)乙酸酯
参考文献:一种阿托伐他汀钙制备方法
标题:一种阿托伐他汀钙制备方法
摘要:本发明属于医药制备技术领域,具体涉及一种阿托伐他汀钙的新型制备方法专利申请.该方法包括制备2‑甲基‑3‑羰基‑戊酸甲酯,2‑甲基‑3,5‑二羰基‑5‑苯胺基‑丁烷,4‑甲基‑3‑氧‑n‑苯‑2‑(苯亚甲基)戊酰胺,4‑(4‑氟苯基)‑2‑(2‑甲基丙酰基)‑4‑氧代‑n‑β‑二苯基丁酰胺等中间体步骤.本申请所提供的阿托伐他汀钙制备方法,其所采用的原料廉价易得,相关反应操作简单易行,具有较好的产业化应用前景.总体而言,本申请所提供的阿托伐他汀钙制备方法,具有较高的反应效率,产品收率高,且重复性较好,适于工业化生产应用,因此具有较好的实用价值和推广应用意义.

海关参考信息

2905122000-异丙醇
2905143000-叔丁醇
2905399001-1,3-丙二醇
2909110000-乙醚
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

专利信息

专利号:WO-2016122325-A1
优先权日:2015-01-30
标题:Methods for providing intermediates in the synthesis of atorvastatin.
发明人：DÃ–MLING ALEXANDER STEPHAN SIEGFRIED
权利人:UNIV GRONINGEN
摘要:The invention relates to the field of medicinal chemistry, In particular, it relates to methods for providing intermediates in the synthesis of Atorvastatin, a competitive inhibitor of HMG-Co A reductase. Provided is a process for providing a compound having a Formula (I) or a pharmaceutically acceptable salt, ester, amide or stereoisomer thereof, comprising reacting in a 4 component Ugi-reaction in a single reaction mixture the compounds of formula A, formula B, formula C and formula D.

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主要参考文献

参考标题: Methods For Providing Intermediates In The Synthesis Of Atorvastatin. Procédés Pour Produire Des Intermédiaires Dans La Synthèse De L'Atorvastatine.
摘要:The Invention Relates To The Field Of Medicinal Chemistry, In Particular, It Relates To Methods For Providing Intermediates In The Synthesis Of Atorvastatin, A Competitive Inhibitor Of Hmg-Co A Reductase. Provided Is A Process For Providing A Compound Having A Formula (I) Or A Pharmaceutically Acceptable Salt, Ester, Amide Or Stereoisomer Thereof, Comprising Reacting In A 4 Component Ugi-Reaction In A Single Reaction Mixture The Compounds Of Formula A, Formula B, Formula C And Formula D.