(3-{5-Cyano-2-[(R)-6-methoxycarbonyl-7-methyl-3-oxo-8-(3-trifluoromethyl-phenyl)-2,3,5,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-phenyl}-propyl)-trimethyl-ammonium benzenesulfonate
기본 정보
- 표준 SMILES
COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CCC[N+](C)(C)C.O=S(=O)([O-])c1ccccc1- InChIKey
KILRINNLSDHENH-GJFSDDNBSA-N- 분자식
- C34H35F3N6O6S
- 평균 분자량
- 712.7 g/mol
이름 및 식별자
- 우선 이름
- (3-{5-Cyano-2-[(R)-6-methoxycarbonyl-7-methyl-3-oxo-8-(3-trifluoromethyl-phenyl)-2,3,5,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-phenyl}-propyl)-trimethyl-ammonium benzenesulfonate
- IUPAC
- benzenesulfonate;3-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]propyl-trimethylazanium
이름 및 동의어
(3-{5-Cyano-2-[(R)-6-methoxycarbonyl-7-methyl-3-oxo-8-(3-trifluoromethyl-phenyl)-2,3,5,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-phenyl}-propyl)-trimethyl-ammonium benzenesulfonateSCHEMBL15793558
데이터베이스 식별자
- PubChem CID
- 76285277
물성
구조 계산 물성
- 극성 표면적
- 164 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 50
- 형식 전하
- 0
- 복잡도
- 1,280
관련 반응
1건
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