(3aR,5R,6S,7aS)-2-{[4-(2-fluorophenyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 607119
• Molecular Formular: C21H24FNO2
• Molecular Mass: 341.4191632
• Monoisotopic Mass: 341.17910723
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1ccc(c2c(F)cccc2)cc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C21H24FNO2/c22-19-4-2-1-3-18(19)15-7-5-14(6-8-15)11-23-12-16-9-20(24)21(25)10-17(16)13-23/h1-8,16-17,20-21,24-25H,9-13H2/t16-,17+,20+,21-
• InChIKey: OYJWHUZLLNJNLS-BTYSMDAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{[4-(2-fluorophenyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{[4-(2-fluorophenyl)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(2'-fluorobiphenyl-4-yl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17291832
• LogD (pH = 7.4): 1.5507969
• Log P: 2.8041022
• Molar Refractivity: 96.8683 cm^3
• Polarizability: 38.81043 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -3.17
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3