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

• ChemBase ID: 630628
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(cc(o1)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)c1ncccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H21N3O3/c21-16-5-11-8-20(9-12(11)6-17(16)22)10-13-7-15(19-23-13)14-3-1-2-4-18-14/h1-4,7,11-12,16-17,21-22H,5-6,8-10H2/t11-,12+,16+,17-
• InChIKey: NLIBKACQVLLFHV-PRRDBKRISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.444236
• LogD (pH = 7.4): -0.7101298
• Log P: 0.49997512
• Molar Refractivity: 85.0705 cm^3
• Polarizability: 34.254036 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.23
• LOG S: 0.5
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 3