기본 정보
- CAS
150375-75-0- 표준 SMILES
COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC- InChIKey
CEBYCSRFKCEUSW-NAYZPBBASA-N- 분자식
- C28H27Cl2N3O7S
- 평균 분자량
- 620.5 g/mol
- 단동위원소 질량
- 619.0946768
개요
(2S)-1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indol-2-yl]-oxomethyl]-2-pyrrolidinecarboxamide is a proline derivative.
이름 및 식별자
- 우선 이름
- Relcovaptan
- IUPAC
- (2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
- 영어명
- (2S)-1-[[(2R,3S)-5-Chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-hydroxy-1H-indol-2-yl]carbonyl]-2-pyrrolidinecarboxamide
- 분자식
- C28H27Cl2N3O7S
- 분자량
- 620.5
이름 및 동의어
Relcovaptan150375-75-0SR 49059SR-49059SR49059C1GL8G6G0OTDI-01341-(5-Chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamideDTXCID9025746relcovaptanum(2S)-1-((2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy2H-indole-2-carbonyl)pyrrolidine-2-carboxamide(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
이름 더 보기
reclovaptanRelcovaptan (SR-49059)INDOL-2-YLCARBONYL)-L-PROLINAMIDE(S)-1-((2R,3S)-5-Chloro-3-(2-chlorophenyl)-1-((3,4-dimethoxyphenyl)sulfonyl)-3-hydroxyindoline-2-carbonyl)pyrrolidine-2-carboxamide2-Pyrrolidinecarboxamide, 1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-hydroxy-1H-indol-2-yl]carbonyl]-, (2S)-
RefChem:879222(2S)-1-((2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamideDTXSID1045746Relcovaptan [INN](2S)-1-[[(2R,3S)-5-CHLORO-3-(2-CHLOROPHENYL)-1-[(3,4-DIMETHOXYPHENYL)SULFONYL]-2,3-DIHYDRO-3-HYDROXY-1H-INDOL-2-YL]CARBONYL]-2-PYRROLIDINECARBOXAMIDECHEMBL419667(2S)-1-(((2R,3S)-5-Chloro-3-(o-chlorophenyl)-1-((3,4-dimethoxyphenyl)sulfonyl)-3-hydroxy-2-indolinyl)carbonyl)-2-pyrrolidinecarboxamide(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 148 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 1,090
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 158 · 158-160oC
- 끓는 점
- 868 · 868.0±75.0 °C(Predicted)
- 밀도
- 1.499 · 1.499±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 10 mg/mL · DMSO: ≥10mg/mL
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 10.95 · 10.95±0.40(Predicted)
- 색상
- 흰색에서 황백색까지
- 안정성
- 흡습성
- InChIKey
- CEBYCSRFKCEUSW-NAYZPBBASA-N
- SMILES
- COc1ccc(cc1OC)S(=O)(=O)N2[C@@H](C(=O)N3CCC[C@H]3C(N)=O)[C@@](O)(c4ccccc4Cl)c5cc(Cl)ccc25
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- nwg
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Chemical substances which inhibit the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
응용 분야
용도Relcovaptan is a selective vasopressin-1a receptor antagonist that prevents cellular swelling and provides treatment for post-traumatic brain edema.
공급사19 곳
北京华美互利生物化工010-56205725 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
Aladdin Scientific[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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