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

• ChemBase ID: 681261
• Molecular Formular: C16H20F3NO3
• Molecular Mass: 331.3301096
• Monoisotopic Mass: 331.13952817
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)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)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H20F3NO3/c17-16(18,19)23-15-4-2-1-3-10(15)7-20-8-11-5-13(21)14(22)6-12(11)9-20/h1-4,11-14,21-22H,5-9H2/t11-,12+,13-,14-/m0/s1
• InChIKey: JNLMBHWZLFDVDC-CRWXNKLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{[2-(trifluoromethoxy)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{[2-(trifluoromethoxy)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[2-(trifluoromethoxy)benzyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13841432
• LogD (pH = 7.4): 1.8759686
• Log P: 2.4452865
• Molar Refractivity: 74.586 cm^3
• Polarizability: 30.047935 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -1.98
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4