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【结 构 式】 
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【分子编号】49773 【品名】tert-butyl 3-[([[(3R)-5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]amino]carbonyl)amino]benzoate 【CA登记号】 |
【 分 子 式 】C33H44N4O5 【 分 子 量 】576.73632 【元素组成】C 68.73% H 7.69% N 9.71% O 13.87% |
合成路线1
该中间体在本合成路线中的序号：(XIV)Isocyanate (XI) was prepared by treatment of tert-butyl 3-aminobenzoate (X) with triphosgene and triethylamine. Coupling of isocyanate (XI) with amine (IX) gave rise to the urea (XII). The lactam N of (XII) was then alkylated with bromomethyl tert-butyl ketone (XIII) in the presence of K2CO3 and tetrabutylammonium bromide to give (XIV). Cleavage of the tert-butyl ester group of (XIV) with trifluoroacetic acid yielded the carboxylic acid (XV), which was finally isolated as the corresponding calcium salt.
| 【1】 Murata, M.; Shinozaki, K.; Yoneta, T.; Miura, N.; Maeda, K. (Zeria Pharmaceutical Co., Ltd.); 1,5-Benzodiazepine derivs.. EP 0945445; US 6239131; WO 9825911 . |
| 中间体序号 | 中间体编号 | 品名 | CAS号 | 分子式 | 供应商 | 用于合成 |
|---|---|---|---|---|---|---|
| (IX) | 49769 | (3R)-3-amino-5-cyclohexyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | C15H21N3O | 详情 | 详情 | |
| (X) | 49770 | tert-butyl 3-aminobenzoate | C11H15NO2 | 详情 | 详情 | |
| (XI) | 49771 | tert-butyl 3-isocyanatobenzoate | C12H13NO3 | 详情 | 详情 | |
| (XII) | 49772 | tert-butyl 3-[([[(3R)-1-cyclohexyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]amino]carbonyl)amino]benzoate | C27H34N4O4 | 详情 | 详情 | |
| (XIII) | 30809 | 1-bromo-3,3-dimethyl-2-butanone | 5469-26-1 | C6H11BrO | 详情 | 详情 |
| (XIV) | 49773 | tert-butyl 3-[([[(3R)-5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]amino]carbonyl)amino]benzoate | C33H44N4O5 | 详情 | 详情 | |
| (XV) | 49774 | 3-[([[(3R)-5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]amino]carbonyl)amino]benzoic acid | C29H36N4O5 | 详情 | 详情 |