(3aR,5R,6S,7aS)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 376320
• Molecular Formular: C17H24FNO4
• Molecular Mass: 325.3751632
• Monoisotopic Mass: 325.16893647
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)c(cc1OC)F
• InChI: InChI=1S/C17H24FNO4/c1-22-16-5-12(13(18)6-17(16)23-2)9-19-7-10-3-14(20)15(21)4-11(10)8-19/h5-6,10-11,14-15,20-21H,3-4,7-9H2,1-2H3/t10-,11+,14+,15-
• InChIKey: CCEJNNDLJXKTTN-AGCIHXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(2-fluoro-4,5-dimethoxybenzyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8126057
• LogD (pH = 7.4): -0.038567934
• Log P: 0.8415344
• Molar Refractivity: 84.6585 cm^3
• Polarizability: 32.95622 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -1.04
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4