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

• ChemBase ID: 701729
• Molecular Formular: C17H22N2O6S
• Molecular Mass: 382.43138
• Monoisotopic Mass: 382.11985743
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)c1oc(c2c(c(no2)C)C)cc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)S(=O)(=O)c1ccc(o1)c1onc(c1C)C
• InChI: InChI=1S/C17H22N2O6S/c1-9-10(2)18-25-17(9)15-3-4-16(24-15)26(22,23)19-7-11-5-13(20)14(21)6-12(11)8-19/h3-4,11-14,20-21H,5-8H2,1-2H3/t11-,12+,13+,14-
• InChIKey: QRMWBMPBMOVPGC-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14774159
• LogD (pH = 7.4): -0.14773796
• Log P: -0.14773777
• Molar Refractivity: 92.6569 cm^3
• Polarizability: 37.57686 Å^3
• Polar Surface Area: 117.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.17
• LOG S: -2.13
• Polar Surface Area: 117.01 Å^2
• Rotatable Bonds: 2