7-{2-[2-(4-Chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-ethoxy]thiazol-5-yl}-6-[cyclopropyl-(3-methoxy-2-methylbenzyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid di-tert-butyl ester

HCID 77516352
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
COc1cccc(CN(C(=O)C2=C(c3cnc(OCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)CC3CN(C(=O)OC(C)(C)C)CC2N3C(=O)OC(C)(C)C)C2CC2)c1C
InChIKey
KZSVSUSLCXLTOE-UHFFFAOYSA-N
분자식
C40H50ClF3N6O8S
평균 분자량
867.4 g/mol

이름 및 식별자

우선 이름
7-{2-[2-(4-Chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-ethoxy]thiazol-5-yl}-6-[cyclopropyl-(3-methoxy-2-methylbenzyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid di-tert-butyl ester
IUPAC
ditert-butyl 7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxy]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

이름 및 동의어

KZSVSUSLCXLTOE-UHFFFAOYSA-N7-{2-[2-(4-Chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-ethoxy]thiazol-5-yl}-6-[cyclopropyl-(3-methoxy-2-methylbenzyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid di-tert-butyl ester

데이터베이스 식별자

PubChem CID
77516352

물성

구조 계산 물성

XLogP
6.5
극성 표면적
166 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
14
회전 가능 결합 수
15
무거운 원자 수
59

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