기본 정보
- 표준 SMILES
O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)N3CCS[C@H]3C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2)c1)O[C@H]1CN2CCC1CC2- InChIKey
BWUOVKYUZYYBIG-YDGAGOIKSA-N- 분자식
- C51H50Cl2F2N4O9S
- 평균 분자량
- 1,003.9 g/mol
이름 및 식별자
- 우선 이름
- [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)ethyl](2S)-3-[4-[[3-[(S)-phenyl-[[(3R)-quinuclidin-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]benzoyl]thiazolidine-2-carboxylate
- IUPAC
- [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate
이름 및 동의어
SCHEMBL16763319BWUOVKYUZYYBIG-YDGAGOIKSA-N[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)ethyl](2S)-3-[4-[[3-[(S)-phenyl-[[(3R)-quinuclidin-3-yl]oxycarbonylamino]methyl]phenoxy]methyl]benzoyl]thiazolidine-2-carboxylate
데이터베이스 식별자
- PubChem CID
- 118114277
물성
구조 계산 물성
- XLogP
- 9.5
- 극성 표면적
- 167 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 20
- 무거운 원자 수
- 69
- 형식 전하
- 0
- 복잡도
- 1,660
관련 반응
1건
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