(3aR,5R,6S,7aS)-2-[(8-methoxyquinolin-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 468017
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H24N2O3/c1-24-18-4-2-3-12-5-6-15(20-19(12)18)11-21-9-13-7-16(22)17(23)8-14(13)10-21/h2-6,13-14,16-17,22-23H,7-11H2,1H3/t13-,14+,16+,17-
• InChIKey: HCDQPNKFQBVZLJ-ULAZLLGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[(8-methoxyquinolin-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[(8-methoxyquinolin-2-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(8-methoxy-2-quinolinyl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.302802
• LogD (pH = 7.4): 0.45195496
• Log P: 1.0956303
• Molar Refractivity: 91.378 cm^3
• Polarizability: 37.346935 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -0.82
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3