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(1R,3S,4S)-tert-butyl 3-(6-(7-(2-((S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptan-6-yl)-1H-iMidazol-5-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-benzo[d]iMidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

HCID 178789435
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기본 정보

CAS
1499193-65-5
표준 SMILES
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1
InChIKey
ZVEBIERALJAHTN-PQMSPAIHSA-N
분자식
C45H48F2N6O4
평균 분자량
774.9 g/mol

이름 및 식별자

우선 이름
(1R,3S,4S)-tert-butyl 3-(6-(7-(2-((S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptan-6-yl)-1H-iMidazol-5-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-benzo[d]iMidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
IUPAC
tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
영어명
(1R,3S,4S)-tert-butyl 3-(6-(7-(2-((S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptan-6-yl)-1H-iMidazol-5-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-benzo[d]iMidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
분자식
C45H48F2N6O4
분자량
774.9

이름 및 동의어

1499193-65-5(1R,3S,4S)-tert-butyl 3-(6-(7-(2-((S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptan-6-yl)-1H-iMidazol-5-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-benzo[d]iMidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylatetert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylateC45H48F2N6O4ZVEBIERALJAHTN-PQMSPAIHSA-NAKOS032949636DB-097236Ledipasvir IMPLedipasvir Impurityledipasvir Impurity C(1R,3S,4S)-tert-butyl 3-(6-(7-(2-((S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptan-6-yl)-1H-iMidazol-5-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-benzo[d]iMidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxtert-butyl (S)-6-(5-(7-(2-((1R,3S,4S)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
이름 더 보기
(1R,3S,4S)-tert-butyl3-(6-(7-(2-((S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptan-6-yl)-1H-iMidazol-Chemicalbook5-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-benzo[d]iMidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate5-Azaspiro[2.4]heptane-5-carboxylic acid, 6-[5-[7-[2-[(1R,3S,4S)-2-[(1,1-dimethylethoxy)carbonyl]-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-6-yl]-9,9-difluoro-9H-fluoren-2-yl]-1H-imidazol-2-yl]-, 1,1-dimethylethyl ester, (6S)-

데이터베이스 식별자

CAS
1499193-65-5

물성

구조 계산 물성보충 중

XLogP
7.9
극성 표면적
116 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
8
회전 가능 결합 수
8
무거운 원자 수
57
형식 전하
0
복잡도
1,560

물리화학적 성질

밀도
1.4 · 1.40±0.1 g/cm3(Predicted)
산도 계수 (pKa)
11.2 · 11.20±0.10(Predicted)

화학 및 산업

응용 분야 · 1건

용도Ledipasvir Impurity C is an impurity of Ledipasvir, which is most commonly used in combination with sofosbuvir for treatment in chronic hepatitis C genotype 1 patients. It inhibits an important viral phosphoprotein, NS5A, which is involved in viral replication, assembly, and secretion.

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