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

• ChemBase ID: 351099
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C22H27NO3/c24-21-10-18-13-23(14-19(18)11-22(21)25)12-16-6-8-20(9-7-16)26-15-17-4-2-1-3-5-17/h1-9,18-19,21-22,24-25H,10-15H2/t18-,19+,21-,22-/m0/s1
• InChIKey: VVZMGTFUCXAFOT-MXNKGDRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35310107
• LogD (pH = 7.4): 1.3838962
• Log P: 2.580977
• Molar Refractivity: 102.5915 cm^3
• Polarizability: 40.31994 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -2.67
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5