(3aR,5S,6S,7aS)-2-(8-hydroxyquinoline-7-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 600220
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N1(C(=O)c2c(c3ncccc3cc2)O)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C18H20N2O4/c21-14-6-11-8-20(9-12(11)7-15(14)22)18(24)13-4-3-10-2-1-5-19-16(10)17(13)23/h1-5,11-12,14-15,21-23H,6-9H2/t11-,12+,14-,15-/m0/s1
• InChIKey: DERPRTLOKKSVBR-NEBZKDRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(8-hydroxyquinoline-7-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(8-hydroxyquinoline-7-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(8-hydroxy-7-quinolinyl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7654657
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8673985
• LogD (pH = 7.4): 0.71964765
• Log P: 0.87486
• Molar Refractivity: 87.747 cm^3
• Polarizability: 34.90521 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.08
• LOG S: -2.26
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 1