ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]quinoline-3-carboxylate

• ChemBase编号: 319247
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(c2c(C(=O)OCC)cnc3c2cccc3)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: CCOC(=O)c1cnc2c(c1N1C[C@@H]3[C@H](C1)C[C@@H]([C@H](C3)O)O)cccc2
• InChI: InChI=1S/C20H24N2O4/c1-2-26-20(25)15-9-21-16-6-4-3-5-14(16)19(15)22-10-12-7-17(23)18(24)8-13(12)11-22/h3-6,9,12-13,17-18,23-24H,2,7-8,10-11H2,1H3/t12-,13+,17-,18-/m0/s1
• InChIKey: OMGBXEWWJXKEOC-GGNLRSJOSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]quinoline-3-carboxylate
• IUPAC传统名: ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]quinoline-3-carboxylate
• 别名: ethyl 4-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-3-quinolinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.897202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.842961
• LogD (pH = 7.4): 1.6535919
• Log P: 1.6987617
• 摩尔折射率: 98.0968 cm^3
• 极化性: 38.854214 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4