(3aR,5S,6S,7aS)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 601400
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c(N2C[C@H]3[C@@H](C2)C[C@@H]([C@H](C3)O)O)noc1c1ccccc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-13-6-11-8-19(9-12(11)7-14(13)21)16-17-15(22-18-16)10-4-2-1-3-5-10/h1-5,11-14,20-21H,6-9H2/t11-,12+,13-,14-/m0/s1
• InChIKey: DCTOSLCGLOPPGZ-CRWXNKLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5624028
• LogD (pH = 7.4): 1.5624039
• Log P: 1.5624042
• Molar Refractivity: 93.0653 cm^3
• Polarizability: 31.382166 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -1.91
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 2