기본 정보
- 표준 SMILES
CCN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1- InChIKey
HNAMMGATPVZLFI-FXAWDEMLSA-N- 분자식
- C23H34Cl2N4O5S
- 평균 분자량
- 549.5 g/mol
이름 및 식별자
- 우선 이름
- rac-[(3S,4R)-4-(3 4-Dichloro-phenyl)-1-(4-methanesulfonyl-piperazine-1-carbonyl)-pyrrolidin-3-yl]-ethyl-carbamic acid tert-butyl ester
- IUPAC
- tert-butyl N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
이름 및 동의어
SCHEMBL1423733HNAMMGATPVZLFI-FXAWDEMLSA-Nrac-[(3S,4R)-4-(3 4-Dichloro-phenyl)-1-(4-methanesulfonyl-piperazine-1-carbonyl)-pyrrolidin-3-yl]-ethyl-carbamic acid tert-butyl esterrac-[(3S,4R)-4-(3,4-Dichloro-phenyl)-1-(4-methanesulfonyl-piperazine-1-carbonyl)-pyrrolidin-3-yl]-ethyl-carbamic acid tert-butyl esterrac_-[(3s,4r)-4-(3,4-dichloro-phenyl)-1-(4-methanesulfonyl-piperazine-1-carbonyl)-pyrrolidin-3-yl]-ethyl-carbamic acid tert-butyl ester
데이터베이스 식별자
- PubChem CID
- 67026416
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 98.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 870
관련 반응
2건
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