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

• ChemBase ID: 574137
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)ccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H27N3O2/c1-13-6-14(2)23(21-13)18-5-3-4-15(7-18)10-22-11-16-8-19(24)20(25)9-17(16)12-22/h3-7,16-17,19-20,24-25H,8-12H2,1-2H3/t16-,17+,19+,20-
• InChIKey: SLVCORGMJROHLT-KJWXAFIESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4496496
• LogD (pH = 7.4): 0.3020178
• Log P: 1.430925
• Molar Refractivity: 99.6186 cm^3
• Polarizability: 38.810017 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -1.94
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3