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

• ChemBase ID: 697523
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: n1c(cc(o1)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)c1ccc(cc1)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O3/c1-12-2-4-13(5-3-12)17-8-16(24-20-17)11-21-9-14-6-18(22)19(23)7-15(14)10-21/h2-5,8,14-15,18-19,22-23H,6-7,9-11H2,1H3/t14-,15+,18+,19-
• InChIKey: UUPOLIRYKHJZRS-DJDHSFSDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1750579
• LogD (pH = 7.4): 0.5324071
• Log P: 1.8452185
• Molar Refractivity: 92.6406 cm^3
• Polarizability: 36.90392 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -1.07
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3