(3aR,5S,6S,7aS)-2-[4-(4-fluorophenyl)oxane-4-carbonyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 677199
• Molecular Formular: C20H26FNO4
• Molecular Mass: 363.4231432
• Monoisotopic Mass: 363.18458654
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)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)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FNO4/c21-16-3-1-15(2-4-16)20(5-7-26-8-6-20)19(25)22-11-13-9-17(23)18(24)10-14(13)12-22/h1-4,13-14,17-18,23-24H,5-12H2/t13-,14+,17-,18-/m0/s1
• InChIKey: IZXCRIAIHICETN-DACLVMHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[4-(4-fluorophenyl)oxane-4-carbonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[4-(4-fluorophenyl)oxane-4-carbonyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77012175
• LogD (pH = 7.4): 0.77012205
• Log P: 0.77012223
• Molar Refractivity: 94.7374 cm^3
• Polarizability: 36.780033 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.57
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2