(3aR,5R,6S,7aS)-2-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 590214
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)c2n(nc1)cccc2
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C16H19N3O3/c20-14-5-10-8-18(9-11(10)6-15(14)21)16(22)12-7-17-19-4-2-1-3-13(12)19/h1-4,7,10-11,14-15,20-21H,5-6,8-9H2/t10-,11+,14+,15-
• InChIKey: BORDELJEUUZYDR-AGCIHXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09930279
• LogD (pH = 7.4): -0.09929244
• Log P: -0.09929217
• Molar Refractivity: 91.7647 cm^3
• Polarizability: 31.32533 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.01
• LOG S: -1.84
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1