기본 정보
- CAS
439687-69-1- 표준 SMILES
COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1- InChIKey
NJXZWIIMWNEOGJ-WEWKHQNJSA-N- 분자식
- C30H32ClN3O8S
- 평균 분자량
- 630.1 g/mol
- 단동위원소 질량
- 629.1598639
개요
Nelivaptan has been used in trials studying the treatment of Anxiety Disorders, Depressive Disorder, and Major Depressive Disorder.
이름 및 식별자
- 우선 이름
- Nelivaptan
- IUPAC
- (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
- 영어명
- (2S,4R)-1-[(R)-5-CHLORO-1-(2,4-DIMETHOXY-BENZENESULFONYL)-3-(2-METHOXY-PHENYL)-2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL]-4-HYDROXY-PYRROLIDINE-2-CARBOXYLIC ACID DIMETHYLAMIDE
- 분자식
- C30H32ClN3O8S
- 분자량
- 630.11
이름 및 동의어
Nelivaptan439687-69-1SSR 149415SSR149415Nelivaptan [INN]SR-149415SSR-149415(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamideDTXSID70473583TY57MQ4OASSR-149,415NELIVAPTAN [WHO-DD]
이름 더 보기
NB-415SSR 149415 - NelivaptanNelivaptan(SSR-149,415)(2S,4R)-1-((R)-5-Chloro-1-((2,4-dimethoxyphenyl)sulfonyl)-3-(2-methoxyphenyl)-2-oxoindolin-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide2-PYRROLIDINECARBOXAMIDE, 1-[(3R)-5-CHLORO-1-[(2,4-DIMETHOXYPHENYL)SULFONYL]-2,3-DIHYDRO-3-(2-METHOXYPHENYL)-2-OXO-1H-INDOL-3-YL]-4-HYDROXY-N,N-DIMETHYL-, (2S,4R)-(2S,4R)-1-[(R)-5-CHLORO-1-(2,4-DIMETHOXY-BENZENESULFONYL)-3-(2-METHOXY-PHENYL)-2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL]-4-HYDROXY-PYRROLIDINE-2-CARBOXYLIC ACID DIMETHYLAMIDE
DTXCID5027358(2S,4R)-1-((3R)-5-Chloro-1-((2,4-dimethoxybenzene)sulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide(2S,4R)-1-[(3R)-5-Chloro-1-[(2,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethyl-2-pyrrolidinecarboxamide2-PYRROLIDINECARBOXAMIDE, 1-((3R)-5-CHLORO-1-((2,4-DIMETHOXYPHENYL)SULFONYL)-2,3-DIHYDRO-3-(2-METHOXYPHENYL)-2-OXO-1H-INDOL-3-YL)-4-HYDROXY-N,N-DIMETHYL-, (2S,4R)-nelivaptanum(2S,4R)-1-((3R)-5-Chloro-1-((2,4-dimethoxyphenyl)sulfonyl)-2,3-dihydro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl)-4-hydroxy-N,N-dimethyl-2-pyrrolidinecarboxamide(2S,4R)-1-((3R)-5-chloro-1-(2,4-dimethoxybenzenesulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide(2S,4R)-1-((3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 134 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,140
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section233.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7047358]
물리화학적 성질
- 끓는 점
- 799.7 · 799.7±70.0 °C(Predicted)
- 밀도
- 1.414 · 1.414±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 63.01 mg/ml · 63.01mg/ml in DMSO; 63.01mg/ml in ethanol
- 산도 계수 (pKa)
- 14.14 · 14.14±0.40(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P319, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesSTOT RE 2 (100%)
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도SSR 149415 is a vasopressin V1b receptor antagonist.
공급사17 곳
Aladdin Scientific[email protected]
United Life Science020-82099279 18988968278 · [email protected]
杭州润颜医药科技有限公司571-13989459766 18112526015 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
HangZhou RunYan Pharma Technology Co.,LTD.+86-18882027439 18882027439 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
四川长德祥顺科技有限公司13989459766;18781211904 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
BOC Sciences
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