4-nitrophenyl N-{[(4aR*,6R*,8aR*)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-cyano-8-methyl-4H,4aH,5H,6H,7H,8H,8aH,9H-thieno[3,2-g]quinolin-6-yl]carbonyl}-N-propylcarbamate (HCID 86731028)

基本情報

標準SMILES: CCCN(C(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N(C)C(=O)OC(C)(C)C)c3C#N)C[C@H]2N(C)C1
InChIKey: WVAMMWLBTGRAAI-KHCICDEESA-N
分子式: C30H37N5O7S
平均分子量: 611.7 g/mol
単同位体質量: 611.24136971

名称と識別子

優先名称: 4-nitrophenyl N-{[(4aR*,6R*,8aR*)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-cyano-8-methyl-4H,4aH,5H,6H,7H,8H,8aH,9H-thieno[3,2-g]quinolin-6-yl]carbonyl}-N-propylcarbamate
IUPAC: (4-nitrophenyl) N-[(4aR,6R,8aR)-3-cyano-8-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carbonyl]-N-propylcarbamate

名称と別名

SCHEMBL15418106WVAMMWLBTGRAAI-KHCICDEESA-N4-nitrophenyl N-{[(4aR*,6R*,8aR*)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-cyano-8-methyl-4H,4aH,5H,6H,7H,8H,8aH,9H-thieno[3,2-g]-quinolin-6-yl]carbonyl}-N-propylcarbamate4-nitrophenyl N-{[(4aR*,6R*,8aR*)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-cyano-8-methyl-4H,4aH,5H,6H,7H,8H,8aH,9H-thieno[3,2-g]quinolin-6-yl]carbonyl}-N-propylcarbamate

データベース識別子

PubChem CID: 86731028

物性

構造計算による物性

XLogP: 5.2
極性表面積: 177 Å²
水素結合供与体数: 0
水素結合受容体数: 10
回転可能結合数: 8
重原子数: 43
形式電荷: 0
複雑度: 1,110

化合物ノート

読み込み中…

4-nitrophenyl N-{[(4aR,6R,8aR*)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-cyano-8-methyl-4H,4aH,5H,6H,7H,8H,8aH,9H-thieno[3,2-g]quinolin-6-yl]carbonyl}-N-propylcarbamate