Water → Hexahydro-3-[4-[4-(6-chloro-2-pyrazinyl)-1-piperazinyl]butyl]-1,5-methanocyclopent[d]azepine-2,4(1H,3H)-dione

반응식

[CH:1]12[CH:2]3[CH2:3][CH:4]([CH:5]1[CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[O:11][C:12]3=[O:13].[NH2:14][CH2:15][CH2:16][CH2:17][CH2:18][N:19]1[CH2:20][CH2:21][N:22]([c:25]2[n:26][c:27]([Cl:31])[cH:28][n:29][cH:30]2)[CH2:23][CH2:24]1.[OH2:32]>>[CH:1]12[CH:2]3[CH2:3][CH:4]([CH:5]1[CH2:6][CH2:7][CH2:8]2)[C:9](=[O:11])[N:14]([CH2:15][CH2:16][CH2:17][CH2:18][N:19]1[CH2:20][CH2:21][N:22]([c:25]2[n:26][c:27]([Cl:31])[cH:28][n:29][cH:30]2)[CH2:23][CH2:24]1)[C:12]3=[O:13]

참가 물질

반응물 3

HCID 962Water

HCID 140865264-[4-(6-Chloropyrazin-2-yl)piperazin-1-yl]butan-1-amine

HCID 53869218Bicyclo[3.3.0]-octane-2,4-dicarboxylic anhydride

생성물 1

HCID 14370160Hexahydro-3-[4-[4-(6-chloro-2-pyrazinyl)-1-piperazinyl]butyl]-1,5-methanocyclopent[d]azepine-2,4(1H,3H)-dione

출처 및 근거

ORD 기록: ord-bc7de8e4bd0649cfa8a883422126e2d7
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D

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