tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(cyanomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate | 1151560-50-7

分子结构分类

有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物

中文名称

——

中文别名

——

英文名称

tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(cyanomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate

英文别名

——

tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(cyanomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate化学式

CAS

1151560-50-7

化学式

C₃₅H₄₅N₅O₅

mdl

——

分子量

615.773

InChiKey

VSESYIBQFDNQQM-QUBFWBSFSA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

863.0±65.0 °C(Predicted)
密度：

1.22±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

辛醇/水分配系数(LogP)：

4.5
重原子数：

45
可旋转键数：

11
环数：

4.0
sp3杂化的碳原子比例：

0.51
拓扑面积：

132
氢给体数：

2
氢受体数：

6

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	(3aS,5R,7aS,9aS)-3-benzyl-4-oxo-decahydro-2-oxa-3,4a-diazacyclopenta[f]azulene-5-carboxylic acid tert-butyl ester	851544-48-4	C₂₂H₃₀N₂O₄	386.491

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate	1151560-53-0	C₄₀H₅₇N₅O₇	719.922
——	(3s,6s,7r,9as)-7-[2-(Benzylamino)ethyl]-N-(Diphenylmethyl)-6-{[(2s)-2-(Methylamino)butanoyl]amino}-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide	1190769-52-8	C₃₇H₄₇N₅O₃	609.812
——	(3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-[(4-methylphenyl)methylamino]ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-74-5	C₃₈H₄₉N₅O₃	623.839
——	(3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-[(3-methylphenyl)methylamino]ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-73-4	C₃₈H₄₉N₅O₃	623.839
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-fluorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-80-3	C₃₇H₄₆FN₅O₃	627.802
——	(3S,6S,7R,9aS)-7-[2-[(4-aminophenyl)methylamino]ethyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-88-1	C₃₇H₄₈N₆O₃	624.827
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-77-8	C₃₇H₄₆ClN₅O₃	644.257
——	(3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-[(2-methylphenyl)methylamino]ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-72-3	C₃₈H₄₉N₅O₃	623.839
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3-fluorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-79-0	C₃₇H₄₆FN₅O₃	627.802
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(2-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-75-6	C₃₇H₄₆ClN₅O₃	644.257
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3-chlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-76-7	C₃₇H₄₆ClN₅O₃	644.257
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-tert-butylphenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-84-7	C₄₁H₅₅N₅O₃	665.919
——	(3S,6S,7R,9aS)-N-Benzhydryl-6-((S)-2-(methylamino)butanamido)-5-oxo-7-(2-((4-(trifluoromethyl)benzyl)amino)ethyl)octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide	1366595-83-6	C₃₈H₄₆F₃N₅O₃	677.81
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-difluorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-82-5	C₃₇H₄₅F₂N₅O₃	645.793
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-81-4	C₃₇H₄₅Cl₂N₅O₃	678.702
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(4-methoxyphenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-85-8	C₃₈H₄₉N₅O₄	639.838
——	(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(2-fluorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-78-9	C₃₇H₄₆FN₅O₃	627.802
——	methyl 4-[[2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethylamino]methyl]benzoate	1366595-87-0	C₃₉H₄₉N₅O₅	667.849
——	(3S,6S,7R,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-[(4-nitrophenyl)methylamino]ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide	1366595-86-9	C₃₇H₄₆N₆O₅	654.809

反应信息

作为反应物：

描述：