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

HCID 71233875

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1420478-88-1
표준 SMILES: Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12
InChIKey: DLXYYJDQLZHBNU-ZDUSSCGKSA-N
분자식: C18H18BrN5O2
평균 분자량: 416.3 g/mol
단동위원소 질량: 415.06438692

이름 및 식별자

우선 이름: (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
영어명: (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-Pyrrolidinecarboxylic acid phenylmethyl ester
분자식: C18H18BrN5O2
분자량: 416.27

이름 및 동의어

(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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 85.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 26
형식 전하: 0
복잡도: 504

물리화학적 성질

밀도: 1 · 1+-.0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (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