벨파타스비르-A12
methyl ((R)-2-((2S,4S)-2-(5-(2-((2S,5S)-1-((methoxycarbonyl)-L-valyl)-5-methylpyrrolidin-2-yl)-1,4,5,11-tetrahydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl)carbamate
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기본 정보
- CAS
1377604-63-1- 표준 SMILES
COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCc3nc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3-5)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1- InChIKey
OHJHAUPUKPBXKF-CDIODLITSA-N- 분자식
- C49H56N8O8
- 평균 분자량
- 885 g/mol
- 단동위원소 질량
- 884.42211077
이름 및 식별자
- 우선 이름
- methyl ((R)-2-((2S,4S)-2-(5-(2-((2S,5S)-1-((methoxycarbonyl)-L-valyl)-5-methylpyrrolidin-2-yl)-1,4,5,11-tetrahydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl)carbamate
- IUPAC
- methyl N-[(1R)-2-[(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),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
- 현지명
- 벨파타스비르-A12
- 영어명
- Velpatasvir-A12
- 분자식
- C49H56N8O8
- 분자량
- 885.02
이름 및 동의어
SCHEMBL14979637OHJHAUPUKPBXKF-CDIODLITSA-Nmethyl ((R)-2-((2S,4S)-2-(5-(2-((2S,5S)-1-((methoxycarbonyl)-L-valyl)-5-methylpyrrolidin-2-yl)-1,4,5,11-tetrahydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl)carbamatemethyl {(1R)-2-[(2S,4S)-2-(5-{2-[(2S,5S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-methylpyrrolidin-2-yl]-1,4,5,11-tetrahydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl}carbamate벨파타스비르-A12Velpatasvir-A12Velpatasvir intermediate A12methyl ((R)-2-((2S,4S)-4-(methoxymethyl)-2-(5-(2-((2S,5S)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl)methyl ((R)-2-((2S,4S)-4-(methoxymethyl)-2-(5-(2-((2S,5S)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl)carbamate
물성
구조 계산 물성보충 중
- XLogP
- 5.5
- 극성 표면적
- 193 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 65
- 형식 전하
- 0
- 복잡도
- 1,690
물리화학적 성질
- 밀도
- 1.301 · 1.301±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 10.75 · 10.75±0.46(Predicted)
화학 및 산업
상·하류 제품 정보
상류 원료
관련 반응
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