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

• ChemBase ID: 865663
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H26N2O3/c24-20-9-16-12-23(13-17(16)10-21(20)25)11-15-4-3-6-19(8-15)26-14-18-5-1-2-7-22-18/h1-8,16-17,20-21,24-25H,9-14H2/t16-,17+,20-,21-/m0/s1
• InChIKey: NLTVWYHKFCHAJX-JWWGGVBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[3-(2-pyridinylmethoxy)benzyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4503392
• LogD (pH = 7.4): 0.3061224
• Log P: 1.4447763
• Molar Refractivity: 99.9124 cm^3
• Polarizability: 39.414837 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -0.1
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5