methyl 5-bromo-3-(((trans)-4-((tert-butoxycarbonyl)amino)cyclohexyl)-(ethyl)amino)-2-methylbenzoate | 1403258-27-4
中文名称
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中文别名
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英文名称
methyl 5-bromo-3-(((trans)-4-((tert-butoxycarbonyl)amino)cyclohexyl)-(ethyl)amino)-2-methylbenzoate
英文别名
methyl 5-bromo-3-(((trans)-4-((tert-butoxycarbonyl)amino)cyclohexyl)(ethyl)amino)-2-methylbenzoate；methyl 5-bromo-3-((4-(trans)-((tert-butoxycarbonyl)amino)cyclohexyl)(ethyl)amino)-2-methylbenzoate；methyl 5-bromo-3-(((1R,4R)-4-((tert-butoxycarbonyl)-amino)cyclohexyl)-(ethyl)-amino)-2-methylbenzoate；methyl 5-bromo-3-(((1r,4r)-4-((tert-butoxycarbonyl)amino)cyclohexyl)(ethyl)amino)-2-methylbenzoate
CAS
1403258-27-4
化学式
C22H33BrN2O4
mdl
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分子量
469.419
InChiKey
TVPSJGLMAKTMSV-QAQDUYKDSA-N
BEILSTEIN
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EINECS
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物化性质
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计算性质
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ADMET
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安全信息
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SDS
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制备方法与用途
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上下游信息
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文献信息
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表征谱图
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同类化合物
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相关功能分类
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相关结构分类
物化性质
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沸点：566.8±50.0 °C(Predicted)
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密度：1.28±0.1 g/cm3(Predicted)
计算性质
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辛醇/水分配系数(LogP)：5.21
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重原子数：29.0
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可旋转键数：5.0
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环数：2.0
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sp3杂化的碳原子比例：0.64
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拓扑面积：67.87
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氢给体数：1.0
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氢受体数：5.0
上下游信息
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上游原料
中文名称 英文名称 CAS号 化学式 分子量 —— methyl 5-bromo-3-(((trans)-4-((tert-butoxycarbonyl)amino)cyclohexyl)-amino)-2-methylbenzoate 1403258-26-3 C20H29BrN2O4 441.365 2-甲基-3-氨基-5-溴苯甲酸甲酯 methyl 3-amino-5-bromo-2-methylbenzoate 1000342-11-9 C9H10BrNO2 244.088 5-溴-2-甲基-3-硝基苯甲酸甲酯 methyl 5-bromo-2-methyl-3-nitrobenzoate 220514-28-3 C9H8BrNO4 274.071 -
下游产品
中文名称 英文名称 CAS号 化学式 分子量 —— methyl 5-bromo-3-(((trans)-4-((tert-butoxycarbonyl)(methyl)amino)cyclohexyl)(ethyl)amino)-2-methylbenzoate 1598383-48-2 C23H35BrN2O4 483.446 —— tert-butyl ((1R,4R)-4-((5-bromo-3-(((4,6-dimethyl-2-oxo-1,2-dihydro-3-yl)methyl)carbamoyl)-2-methylphenyl)(ethyl)amino)cyclohexyl)carbamate 1403258-29-6 C21H31BrN2O4 455.392 —— methyl 5-bromo-3-(ethyl((trans)-4-(methylamino)cyclohexyl)amino)-2-methylbenzoate 1598383-55-1 C18H27BrN2O2 383.329 —— methyl 5-bromo-3-(ethyl((trans)-4-((2-methoxyethyl)(methyl)amino)cyclohexyl)amino)-2-methylbenzoate 1598383-56-2 C21H33BrN2O3 441.409 —— methyl 3-(((1r,4r)-4-((tert-butoxycarbonyl)amino)cyclohexyl)(ethyl)amino)-5-ethynyl-2-methylbenzoate 1403596-83-7 C24H34N2O4 414.545 —— methyl 3-(((trans)-4-((tert-butoxycarbonyl)-(methyl)amino)cyclohexyl)(ethyl)amino)-5-(3-hydroxyprop-1-yn-1-yl)-2-methylbenzoate 1598383-49-3 C26H38N2O5 458.598 —— methyl 5-(3-bromoprop-1-yn-1-yl)-3-(((trans)-4-((tert-butoxycarbonyl)(methyl)amino)cyclohexyl)(ethyl)amino)-2-methylbenzoate 1598383-50-6 C26H37BrN2O4 521.495 —— methyl 3-(((trans)-4-((tert-butoxycarbonyl)(methyl)amino)cyclohexyl)(ethyl)amino)-2-methyl-5-(3-morpholinoprop-1-yn-1-yl)benzoate 1598383-51-7 C30H45N3O5 527.704 —— methyl 5-(((trans)-4-((tert-butoxycarbonyl)-amino)-cyclohexyl)-(ethyl)amino)-4'-hydroxy-4-methyl-[1,1'-biphenyl]-3-carboxylate 1598383-43-7 C28H38N2O5 482.62 —— methyl 5-(((trans)-4-((tert-butoxycarbonyl)-amino)-cyclohexyl)-(ethyl)amino)-4'-(2-methoxyethoxy)-4-methyl-[1,1'-biphenyl]-3-carboxylate 1598383-44-8 C31H44N2O6 540.7 —— methyl 3-(ethyl((trans)-4-((2-methoxyethyl)(methyl)amino)cyclohexyl)amino)-2-methyl-5-(3-morpholinoprop-1-yn-1-yl)benzoate 1598383-57-3 C28H43N3O4 485.667 —— tert-butyl ((1R,4R)-4-((5-bromo-3-(((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)carbamoyl)-2-methylphenyl)(ethyl)amino)cyclohexyl)carbamate 1403258-28-5 C29H41BrN4O4 589.573 —— 3-(((1R,4R)-4-aminocyclohexyl)(ethyl)amino)-5-bromo-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methylbenzamide 1403258-67-2 C24H33BrN4O2 489.456 —— tert-butyl ((1r,4r)-4-((3-(((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)carbamoyl)-5-ethynyl-2-methylphenyl)(ethyl)amino)cyclohexyl)carbamate 1403596-84-8 C31H42N4O4 534.699 —— tert-butyl ((trans)-4-((3-(((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)carbamoyl)-2-methyl-5-(3-morpholinoprop-1-yn-1-yl)phenyl)(ethyl)amino)cyclohexyl)(methyl)carbamate 1598383-52-8 C37H53N5O5 647.858 —— tert-butyl ((1R,4R)-4-((5-(((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-methyl)-carbamoyl)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-(ethyl)-amino)-cyclohexyl)-carbamate 1403258-30-9 C40H55N5O5 685.907 —— tert-butyl ((trans)-4-((5-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)carbamoyl)-4'-(2-methoxyethoxy)-4-methyl-[1,1'-biphenyl]-3-(ethyl)(amino)cyclohexyl)carbamate 1598383-45-9 C38H52N4O6 660.854 —— 3-(((1r,4r)-4-aminocyclohexyl)(ethyl)amino)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-ethynyl-2-methylbenzamide 1403596-86-0 C26H34N4O2 434.582 —— N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl((trans)-4-(methylamino)cyclohexyl)amino)-2-methyl-5-(3-morpholinoprop-1-yn-1-yl)benzamide 1598383-53-9 C32H45N5O3 547.741 —— EPZ 011989 1598383-40-4 C35H51N5O4 605.821 —— 5-(((1R,4R)-4-acetamidocyclohexyl)(ethyl)amino)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide 1403256-00-7 C37H49N5O4 627.827 —— 5-(((1R,4R)-4-aminocyclohexyl)(ethyl)amino)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-4-methyl-4'-(morpholinomethyl)[1,1'-biphenyl]-3-carboxamide 1403255-99-1 C35H47N5O3 585.79 - 1
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反应信息
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作为反应物：描述：methyl 5-bromo-3-(((trans)-4-((tert-butoxycarbonyl)amino)cyclohexyl)-(ethyl)amino)-2-methylbenzoate 在 四(三苯基膦)钯 水 、 sodium carbonate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 三氟乙酸 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 乙醇 、 二氯甲烷 、 水 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.25h， 生成 5-(((1R,4R)-4-acetamidocyclohexyl)(ethyl)amino)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide参考文献：