6-O-tert-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo(3,4-g)isoquinoline-4a,6-dicarboxylate

HCID 58333360

ノート反応

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基本情報

CAS: 864972-21-4
標準SMILES: COC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(C(=O)OC(C)(C)C)C2
InChIKey: OGTNXHPHLOCRNH-QHCPKHFHSA-N
分子式: C23H26FN3O4
平均分子量: 427.5 g/mol

名称と識別子

優先名称: 6-O-tert-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo(3,4-g)isoquinoline-4a,6-dicarboxylate
IUPAC: 6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
英語名: (R)-6-tert-butyl 4a-methyl 1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H)-dicarboxylate
分子式: C23H26FN3O4
分子量: 427.47

名称と別名

864972-21-46-O-tert-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo(3,4-g)isoquinoline-4a,6-dicarboxylate6-O-tert-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline-4a,6-dicarboxylateRefChem:544120987-102-7(R)-6-tert-butyl 4a-methyl 1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H)-dicarboxylateSCHEMBL1619687OGTNXHPHLOCRNH-QHCPKHFHSA-NSY366610(R)-1-(4-Fluorophenyl)-1,4,7,8-tetrahydro-1,2,6-triazacyclopenta[b]naph-thalene-4a,6-dicarboxylic acid 6-tert-butyl ester 4a-methyl ester(R)-6-tert-butyl4a-methyl1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H)-dicarboxylate6-(1,1-Dimethylethyl) 4a-methyl (4aR)-1-(4-fluorophenyl)-7,8-dihydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H,5H)-dicarboxylate

名称をさらに表示

EOS-611066-(tert-butyl)4a-methyl(R)-1-(4-fluorophenyl)-1,4,7,8-tetrahydro-6H-pyrazolo[3,4-g]isoquinoline-4a,6(5H)-dicarboxylate6-tert-butyl 4a-methyl (4aR)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H)-dicarboxylate(R)-6-tert-butyl 4a-methyl 1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-1H-pyrazolo[3,4-g]isoquinoline-4a,6(4H)-dicarboxylate(WXG01861)1H-Pyrazolo[3,4-g]isoquinoline-4a,6(4H,5H)-dicarboxylic acid, 1-(4-fluorophenyl)-7,8-dihydro-, 6-(1,1-dimethylethyl) 4a-methyl ester, (4aR)-

Methyl (R)-6-Boc-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline-4a-carboxylate

データベース識別子

CAS: 864972-21-4
PubChem CID: 58333360
EC Number: 987-102-7

物性

構造計算による物性

XLogP: 3
極性表面積: 73.7 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 5
重原子数: 31
形式電荷: 0
複雑度: 744

物理化学的性質

沸点: 533.6 · 533.6±50.0 °C(Predicted)
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
酸解離定数(Pka): 0.62 · 0.62±0.40(Predicted)
InChI: InChI=1S/C23H26FN3O4/c1-22(2,3)31-21(29)26-10-9-16-11-19-15(12-23(16,14-26)20(28)30-4)13-25-27(19)18-7-5-17(24)6-8-18/h5-8,11,13H,9-10,12,14H2,1-4H3/t23-/m0/s1
InChIKey: OGTNXHPHLOCRNH-QHCPKHFHSA-N
SMILES: C1[C@]2(C(OC)=O)C(=CC3N(C4=CC=C(F)C=C4)N=CC=3C2)CCN1C(OC(C)(C)C)=O