Dichloromethane → rac-(2S,3R,4R,5R)-4-(3-Chloro-phenyl)-3-(4-chloro-phenyl)-2-(2,2-dimethyl-propyl)-5-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-piperazine-1-carbonyl]-pyrrolidine-3-carbonitrile

HRID 88576

반응식

HRID 88576 반응식
[CH:68]([N:69]([CH2:70][CH3:71])[CH:72]([CH3:73])[CH3:74])([CH3:75])[CH3:76].[Cl:1][c:2]1[cH:3][c:4]([CH:8]2[CH:9]([C:27](=[O:28])[OH:29])[NH:10][CH:11]([CH2:22][C:23]([CH3:24])([CH3:25])[CH3:26])[C:12]2([C:13]#[N:14])[c:15]2[cH:16][cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:5][cH:6][cH:7]1.[Cl:77][CH2:78][Cl:79].[N:30]1([CH2:36][C:37](=[O:38])[N:39]2[CH2:40][CH2:41][CH2:42][CH2:43]2)[CH2:31][CH2:32][NH:33][CH2:34][CH2:35]1.[P-:44]([F:45])([F:46])([F:47])([F:48])([F:49])[F:50].[n:51]1([O:52][C:53]([N:54]([CH3:55])[CH3:56])=[N+:57]([CH3:58])[CH3:59])[c:60]2[n:61][cH:62][cH:63][cH:64][c:65]2[n:66][n:67]1>>[Cl:1][c:2]1[cH:3][c:4]([CH:8]2[CH:9]([C:27](=[O:29])[N:33]3[CH2:32][CH2:31][N:30]([CH2:36][C:37](=[O:38])[N:39]4[CH2:40][CH2:41][CH2:42][CH2:43]4)[CH2:35][CH2:34]3)[NH:10][CH:11]([CH2:22][C:23]([CH3:24])([CH3:25])[CH3:26])[C:12]2([C:13]#[N:14])[c:15]2[cH:16][cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:5][cH:6][cH:7]1

참가 물질

7

반응물 6

HCID 6344DichloromethaneHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 1006141-((Pyrrolidine-1-carbonyl)methyl)piperazineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 67296837rac-(2R,3R,4R,5S)-3-(3-chloro-phenyl)-4-(4-chloro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid

생성물 1

HCID 67297100rac-(2S,3R,4R,5R)-4-(3-Chloro-phenyl)-3-(4-chloro-phenyl)-2-(2,2-dimethyl-propyl)-5-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-piperazine-1-carbonyl]-pyrrolidine-3-carbonitrile

출처 및 근거

ORD 기록
ord-26c83efc69b448f68e3231f5cfec8247
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

연결된 노트

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