7-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]quinolin-8-ol

• ChemBase ID: 364440
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: N1(C(=O)c2c(c3ncccc3cc2)O)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc2c(c1O)nccc2)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H18N2O2/c21-17-15(8-7-12-6-3-9-19-16(12)17)18(22)20-10-13-4-1-2-5-14(13)11-20/h1-3,6-9,13-14,21H,4-5,10-11H2/t13-,14+
• InChIKey: CQYCXFBDOVJYRL-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]quinolin-8-ol
• IUPAC Traditional name: 7-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]quinolin-8-ol
• Synonyms: 7-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-8-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7654576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9670992
• LogD (pH = 7.4): 2.819346
• Log P: 2.9745605
• Molar Refractivity: 85.8326 cm^3
• Polarizability: 33.427402 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -2.93
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1