{4S-acetoxy-2R-[3'-(4S-acetoxy-1-benzyloxycarbonylpyrrolidin-2R-ylmethyl)-6,6'-difluoro-1H,1'H-[2,2']biindolyl-3-ylmethyl]pyrrolidin-1-yl}carboxylic acid benzyl ester | 1260251-25-9

分子结构分类

有机化合物 - 苯类化合物 - 苯和取代衍生物

中文名称

——

中文别名

——

英文名称

{4S-acetoxy-2R-[3'-(4S-acetoxy-1-benzyloxycarbonylpyrrolidin-2R-ylmethyl)-6,6'-difluoro-1H,1'H-[2,2']biindolyl-3-ylmethyl]pyrrolidin-1-yl}carboxylic acid benzyl ester

英文别名

4-acetoxy-2-[3'-(4-acetoxy-1-benzyloxycarbonylpyrrolidin-2-yl)methyl]-6,6'-difluoro-1H,1'H-[2,2'lbiindolyl-3-ylmethyl]pyrrolidine-1-carboxylic acid benzyl ester；4-acetoxy-2-[3'-(4-acetoxy-1-benzyloxycarbonyl-pyrrolidin-2-ylmethyl)-6,6'-difluoro-1H,1'H-[2,2']biindolyl-3-ylmethyl]-pyrrolidine-1-carboxylic acid benzyl ester；benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

{4S-acetoxy-2R-[3'-(4S-acetoxy-1-benzyloxycarbonylpyrrolidin-2R-ylmethyl)-6,6'-difluoro-1H,1'H-[2,2']biindolyl-3-ylmethyl]pyrrolidin-1-yl}carboxylic acid benzyl ester化学式

CAS

1260251-25-9

化学式

C₄₆H₄₄F₂N₄O₈

mdl

——

分子量

818.874

InChiKey

AIXYDQQJCRNMIP-ZYADHFCISA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

941.9±65.0 °C(Predicted)
密度：

1.41±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

7.7
重原子数：

60
可旋转键数：

15
环数：

8.0
sp3杂化的碳原子比例：

0.3
拓扑面积：

143
氢给体数：

2
氢受体数：

10

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
——	[4S-acetoxy-2R-(6-fluoro-1H-indol-3-ylmethyl)pyrrolidin-1-yl]carboxylic acid benzyl ester	1260251-23-7	C₂₃H₂₃FN₂O₄	410.445
——	2-(6-fluoro-1H-indole-3-carbonyl)-4-(4-nitrobenzoyloxy)pyrrolidine-1-carboxylic acid benzyl ester	1174655-37-8	C₂₈H₂₂FN₃O₇	531.497
——	[2R-(6-fluoro-1H-indol-3-ylmethyl)-4S-hydroxypyrrolidin-1-yl]carboxylic acid benzyl ester	1260251-22-6	C₂₁H₂₁FN₂O₃	368.408
——	2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylic acid benzyl ester	1174655-38-9	C₂₁H₁₉FN₂O₄	382.391
——	2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidine-1-carboxylic acid benzyl ester	1174655-35-6	C₂₁H₁₉FN₂O₄	382.391
——	4-(tert-butyldimethylsilanyloxy)-2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylic acid benzyl ester	1174655-34-5	C₂₇H₃₃FN₂O₄Si	496.654
——	benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate	1260251-24-8	C₄₆H₄₆F₂N₄O₈	820.89

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	acetic acid 3S-(5R-{3'-[4S-acetoxy-1-(2S-aminobutyryl)pyrrolidin-2R-ylmethyl]-6,6'-difluoro-1H,1'H-[2,2']biindol-3-ylmethyl}-1-(2S-aminobutyryl)pyrrolidin)-3-yl ester	1260251-28-2	C₃₈H₄₆F₂N₆O₆	720.817
——	acetic acid 5-(3'-{4-acetoxy-1-[2-(2-methylaminopropionylamino)butyryl]pyrrolidin-2-ylmethyl}-6,6'-difluoro-1H,1'H-[2,2']biindolyl-3-ylmethyl)-1-{[2-(2-methylaminopropionylamino)butyryl]pyrrolidin-3-yl}ester	1260251-30-6	C₄₆H₆₀F₂N₈O₈	891.028
——	acetic acid 3S-{5R-{3'-[4S-acetoxy-1-(2S-tert-butoxycarbonylaminobutyryl)pyrrolidin-2R-ylmethyl]-6,6'-difluoro-1H,1'H-[2,2']biindol-3-ylmethyl}-1-(2S-tert-butoxycarbonylaminobutyryl)pyrrolidin}-3-yl ester	1260251-27-1	C₄₈H₆₂F₂N₆O₁₀	921.051
——	acetic acid 5-(3'-{4-acetoxy-1-[2-(2-methyl(tert-butoxycarbonyl)aminopropionylamino)butyryl]pyrrolidin-2-ylmethyl}-6,6'-difluoro-1H,1‘H-[2,2']biindolyl-3-ylmethyl)-1-{[2-(2-methyl(tert-butoxycarbonyl)aminopropionylamino)butyryl]pyrrolidin-3-yl}ester	1260251-29-3	C₅₆H₇₆F₂N₈O₁₂	1091.26
——	acetic acid 3S-{5R-[3'-[(4S-acetoxypyrrolidin-2R-yl)methyl]-6,6'-difluoro-1H,1'H-[2,2']biindol-3-ylmethyl]pyrrolidin}-3-yl ester	1260251-26-0	C₃₀H₃₂F₂N₄O₄	550.605
比瑞那帕	birinapant	1260251-31-7	C₄₂H₅₆F₂N₈O₆	806.953

反应信息

作为反应物：

描述：

{4S-acetoxy-2R-[3'-(4S-acetoxy-1-benzyloxycarbonylpyrrolidin-2R-ylmethyl)-6,6'-difluoro-1H,1'H-[2,2']biindolyl-3-ylmethyl]pyrrolidin-1-yl}carboxylic acid benzyl ester 在 N-甲基吗啉、氢溴酸、溶剂黄146 、三氟乙酸、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 sodium hydroxide 作用下，以 N-甲基吡咯烷酮、甲醇、二氯甲烷、水为溶剂，反应 113.0h，生成比瑞那帕