기본 정보
- CAS
1807983-62-5- 표준 SMILES
O=C(OC[C@@H]1CCCC[C@H]1CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)N1CCN(c2nsc3ccccc23)CC1- InChIKey
YHXSPLZCGXPWJO-GGYSQDOYSA-N- 분자식
- C29H36N4O4S
- 평균 분자량
- 536.7 g/mol
- 단동위원소 질량
- 536.24572682
이름 및 식별자
- 우선 이름
- [(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
- IUPAC
- [(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
- 영어명
- ((1R,2R)-2-(((3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7-
- 분자식
- C29H36N4O4S
- 분자량
- 536.69
이름 및 동의어
1807983-62-5Lurasidone Impurity 3((1R,2R)-2-(((3AR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)methyl)cyclohexyl)methyl 4-(benzo[d]isothiazol-3-yl)piperazine-1-carboxylate(1R,?2R)?-?2-?(3aR,4R,7S,7aS)-(exo-?2,?3-?Norbornanedicarbpxim?idylmethylcyclohexyl?)?methyl-?4-?benzoisothiazol-?3-?yl)((1R,2R)-2-(((3aR,4S,7R,7aS)-1,3-Dioxohexahydro-1H-4,7-methanoisoindol-2(3H)-yl)methyl)cyclohexyl)methyl 4-(benzo[d]isothiazol-3-yl)piperazine-1-carboxylate(1R,2R)-2-(3aR,4R,7S,7aS)-(exo-2,3-Norbornanedicarbpximidylmethylcyclohexyl)methyl-4-benzoisothiazol-3-yl)lurasidone-15Lurasidone Impurity 20Lurasislone Impurity 18((1R,2R)-2-(((3aR,4S,7R,7aS)((1R,2R)-2-(((3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7-((1R,2R)-2-(((3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7- methanoisoindol-2-yl)methyl)cyclohexyl)methyl 4-(benzo[d] isothiazol-3-yl)piperazine-1-carboxy
이름 더 보기
((1R,2R)-2-(((3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7- methanoisoindol-2-yl)methyl)cyclohexyl)methyl 4-(benzo[d] isothiazol-3-yl)piperazine-1-carboxylate
물성
구조 계산 물성
- XLogP
- 5.2
- 극성 표면적
- 111 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 914
물리화학적 성질
- 끓는 점
- 671.1 · 671.1±55.0 °C(Predicted)
- 밀도
- 1.319 · 1.319±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.41 · 8.41±0.50(Predicted)
화학 및 산업
응용 분야
용도(1R,2R)-2-(exo-2,3-Norbornanedicarbpximidylmethylcyclohexyl)methyl-4-benzoisothiazol-3-yl) is an impurity of Lurasidone (L474920) (CAS#367514-88-3). It is an antipsychotic used for treatment of schizophrenia.
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