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기본 정보
- CAS
1378391-45-7- 표준 SMILES
COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)OC(C)(C)C)C1- InChIKey
DMFDIPBYFDWGGH-FABOOFKTSA-N- 분자식
- C44H53N7O7
- 평균 분자량
- 791.9 g/mol
- 단동위원소 질량
- 791.40064706
이름 및 식별자
- 우선 이름
- 1-Pyrrolidinecarboxylic acid, 2-[5-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4',3':6,7]naphth[1,2-d]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)-, 1,1-dimethylethyl ester, (2S,4S)-
- IUPAC
- tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
- 영어명
- Velpatasvir intermediate
- 분자식
- C44H53N7O7
- 분자량
- 791.93
이름 및 동의어
1-Pyrrolidinecarboxylic acid, 2-[5-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4',3':6,7]naphth[1,2-d]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)-, 1,1-dimethylethyl ester, (2S,4S)-1-Pyrrolidinecarboxylic acid, 2-(5-(1,11-dihydro-2-((2S,5S)-1-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-5-methyl-2-pyrrolidinyl)(2)benzopyrano(4',3':6,7)naphth(1,2-d)imidazol-9-yl)-1H-imidazol-2-yl)-4-(methoxymethyl)-, 1,1-dimethylethyl ester, (2S,4S)-RefChem:4365241378391-45-7(2S,4S)-TERT-BUTYL 2-(5-(2-((2S,5S)-1-((S)-2-((METHOXYCARBONYL)AMINO)-3-METHYLBUTANOYL)-5-METHYLPYRROLIDIN-2-YL)-1,11-DIHYDROISOCHROMENO[4',3':6,7]NAPHTHO[1,2-D]IMIDAZOL-9-YL)-1H-IMIDAZOL-2-YL)-4-(METHOXYMETHYL)PYRROLIDINE-1-CARBOXYLATEtert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
물성
구조 계산 물성보충 중
- XLogP
- 6.1
- 극성 표면적
- 164 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,480
물리화학적 성질
- 끓는 점
- 1045.8 · 1045.8±65.0 °C(Predicted)
- 밀도
- 1.275 · 1.275±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.22 · 11.22±0.46(Predicted)
- InChIKey
- DMFDIPBYFDWGGH-FABOOFKTSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)C[C@@H](COC)C[C@H]1C1NC(C2=CC=C3C4C(OCC3=C2)=CC2=C3C(=CC=C2C=4)N=C([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(OC)=O)C(C)C)N3)=CN=1
화학 및 산업
응용 분야
용도Velpatasvir S, R Isomer (Imidazole) BOC acts as a reagent in the preparation of peptide analog as antiviral agents, preparation of condensed pentacyclic imidazole derivatives as antiviral compounds.
상·하류 제품 정보
상류 원료
공급사100 곳
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
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