기본 정보
- 표준 SMILES
O=C(NCCNC(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1.O=CO- InChIKey
IITSRDQKSXOOAI-SFAHDRORSA-N- 분자식
- C54H56Cl2F2N6O13S2
- 평균 분자량
- 1,170.1 g/mol
이름 및 식별자
- 우선 이름
- 3,5-dichloro-4-((S)-2-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-2-(((S)-3-((3-((2-(3-((phenyl(((R)-quinuclidin-3 yloxy)carbonyl)amino)methyl)benzamido)ethyl)carbamoyl)-phenyl)sulfonyl)thiazolidine-2-carbonyl)oxy)ethyl)pyridine 1-oxide formate
- IUPAC
- [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;formic acid
이름 및 동의어
SCHEMBL17313929IITSRDQKSXOOAI-SFAHDRORSA-N3,5-dichloro-4-((S)-2-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-2-(((S)-3-((3-((2-(3-((phenyl(((R)-quinuclidin-3 yloxy)carbonyl)amino)methyl)benzamido)ethyl)carbamoyl)-phenyl)sulfonyl)thiazolidine-2-carbonyl)oxy)ethyl)pyridine 1-oxide formate
데이터베이스 식별자
- PubChem CID
- 118558486
물성
구조 계산 물성
- 극성 표면적
- 270 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 23
- 무거운 원자 수
- 79
- 형식 전하
- 0
- 복잡도
- 2,060
관련 반응
1건
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