(3aR,5S,6S,7aS)-2-[(3-phenoxyphenyl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 850085
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H25NO3/c23-20-10-16-13-22(14-17(16)11-21(20)24)12-15-5-4-8-19(9-15)25-18-6-2-1-3-7-18/h1-9,16-17,20-21,23-24H,10-14H2/t16-,17+,20-,21-/m0/s1
• InChIKey: ZUDQAGWIGMCPJZ-JWWGGVBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(3-phenoxyphenyl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[(3-phenoxyphenyl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(3-phenoxybenzyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36509606
• LogD (pH = 7.4): 1.3852673
• Log P: 2.5144622
• Molar Refractivity: 97.7565 cm^3
• Polarizability: 38.538128 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -2.92
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4