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

• ChemBase ID: 647637
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H31NO3/c1-20(2,24)8-7-14-3-5-15(6-4-14)11-21-12-16-9-18(22)19(23)10-17(16)13-21/h3-6,16-19,22-24H,7-13H2,1-2H3/t16-,17+,18+,19-
• InChIKey: UKZUCKOIKNJYJV-SEXKYXSUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.883327
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2924634
• LogD (pH = 7.4): 0.43371466
• Log P: 1.6772068
• Molar Refractivity: 96.7446 cm^3
• Polarizability: 37.955807 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -1.49
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 5