기본 정보
- CAS
1350636-89-3- 표준 SMILES
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](SC(=O)c2ccccc2)[C@H](O)C1- InChIKey
LHDLTHNHAQHWQB-RBSFLKMASA-N- 분자식
- C18H25NO4S
- 평균 분자량
- 351.5 g/mol
이름 및 식별자
- 우선 이름
- S-((1R,2R,4R)-4-((tert-Butoxycarbonyl)amino)-2-hydroxycyclohexyl) benzothioate
- IUPAC
- S-[(1R,2R,4R)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] benzenecarbothioate
- 영어명
- {(1R,2R,4R)-4-[(tert-butoxycarbonyl)-amino]-2-hydroxy-cyclohexyl} benzene-carbothioate
- 분자식
- C18H25NO4S
- 분자량
- 351.46
이름 및 동의어
1350636-89-3S-((1R,2R,4R)-4-((tert-Butoxycarbonyl)amino)-2-hydroxycyclohexyl) benzothioateSCHEMBL826354LHDLTHNHAQHWQB-RBSFLKMASA-NAC8609O-((1R,2R,4R)-4-((tert-butoxycarbonyl)amino)-2-hydroxycyclohexyl) BenzothioateS-((1R,2R,4R)-4-((tert-Butoxycarbonyl)amino)-2-hydroxycyclohexyl)benzothioatethiobenzoic acid S-((1R, 2R, 4R)-4-tert-butoxycarbonylamino-2-hydroxy-cyclohexyl)esterthiobenzoic acid S-((1R,2R,4R)-4-tert-butoxycarbonylamino-2-hydroxy-cyclohexyl) esterthiobenzoic acid S-((1R,2R,4R)-4-tert-butoxycarbonylamino-2-hydroxy-cyclohexyl)esterS-[(1R,2R,4R)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] benzenecarbothioateLefamulin Impurity 7
이름 더 보기
S-[(1R,2R,4R)-4-(Boc-amino)-2-hydroxycyclohexyl] Benzothioatetert-butyl N-[(1R,3R,4R)-4-(benzoylsulfanyl)-3-hydroxycyclohexyl]carbamate{(1R,2R,4R)-4-[(tert-butoxycarbonyl)-amino]-2-hydroxy-cyclohexyl} benzene-carbothioateS-[(1R,2R,4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-hydroxycyclohexyl] benzenecarbothioateBenzenecarbothioic acid, S-[(1R,2R,4R)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxycyclohexyl] ester
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 443
물리화학적 성질
- 끓는 점
- 501.4 · 501.4±50.0 °C(Predicted)
- 밀도
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.89 · 11.89±0.60(Predicted)
- InChI
- InChI=1S/C18H25NO4S/c1-18(2,3)23-17(22)19-13-9-10-15(14(20)11-13)24-16(21)12-7-5-4-6-8-12/h4-8,13-15,20H,9-11H2,1-3H3,(H,19,22)/t13-,14-,15-/m1/s1
- InChIKey
- LHDLTHNHAQHWQB-RBSFLKMASA-N
- SMILES
- C1(C(S[C@@H]2CC[C@@H](NC(OC(C)(C)C)=O)C[C@H]2O)=O)=CC=CC=C1
화학 및 산업
상·하류 제품 정보
하류 제품
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