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

• ChemBase ID: 364392
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)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(c1)cccn2
• InChI: InChI=1S/C18H20N2O3/c21-16-7-13-9-20(10-14(13)8-17(16)22)18(23)12-3-4-15-11(6-12)2-1-5-19-15/h1-6,13-14,16-17,21-22H,7-10H2/t13-,14+,16+,17-
• InChIKey: HLEOSQHWOIASIN-ULAZLLGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(quinoline-6-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(quinoline-6-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(quinolin-6-ylcarbonyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51515454
• LogD (pH = 7.4): 0.5282553
• Log P: 0.52842534
• Molar Refractivity: 85.7661 cm^3
• Polarizability: 34.28524 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.56
• LOG S: -2.31
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1