(S)-Benzyl 2-(8-amino-1-bromoimidazo(1,5-a)pyrazin-3-yl)pyrrolidine-1-carboxylate

HCID 71233875

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1420478-88-1
標準SMILES: Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12
InChIKey: DLXYYJDQLZHBNU-ZDUSSCGKSA-N
分子式: C18H18BrN5O2
平均分子量: 416.3 g/mol
単同位体質量: 415.06438692

名称と識別子

優先名称: (S)-Benzyl 2-(8-amino-1-bromoimidazo(1,5-a)pyrazin-3-yl)pyrrolidine-1-carboxylate
IUPAC: benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
英語名: (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-Pyrrolidinecarboxylic acid phenylmethyl ester
分子式: C18H18BrN5O2
分子量: 416.27

名称と別名

(S)-benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate1-Pyrrolidinecarboxylic acid, 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, phenylmethyl ester, (2S)-1-PYRROLIDINECARBOXYLIC ACID, 2-(8-AMINO-1-BROMOIMIDAZO(1,5-A)PYRAZIN-3-YL)-, PHENYLMETHYL ESTER, (2S)-(S)-Benzyl 2-(8-amino-1-bromoimidazo(1,5-a)pyrazin-3-yl)pyrrolidine-1-carboxylateRefChem:408103817-665-51420478-88-1benzyl (2S)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl}pyrrolidine-1-carboxylateMFCD30184899benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylateBenzyl (2S)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-ylpyrrolidine-1-carboxylateC18H18BrN5O2

名称をさらに表示

EOS-60755ACP-196-1Acalabrutinib Intermediate 1(S)-Benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin(S)-Benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrr...(S)-benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine(S)-Phenyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

benzyl (s)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate8S3XB5S78NSCHEMBL14651434DLXYYJDQLZHBNU-ZDUSSCGKSA-NDTXSID301112019AKOS030530390AC-30657AS-53182

データベース識別子

CAS: 1420478-88-1
PubChem CID: 71233875
DTXSID: DTXSID301112019
UNII: 8S3XB5S78N
EC Number: 817-665-5

物性

構造計算による物性

XLogP: 3.2
極性表面積: 85.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 26
形式電荷: 0
複雑度: 504

物理化学的性質

比重(密度): 1 · 1+-.0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 4.67 · 4.67±0.30(Predicted)
InChI: InChI=1S/C18H18BrN5O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21)/t13-/m0/s1
InChIKey: DLXYYJDQLZHBNU-ZDUSSCGKSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC[C@H]1C1N2C=CN=C(N)C2=C(Br)N=1