1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(2-ethoxyphenyl)ethan-1-one

• ChemBase ID: 341208
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)Cc2c(OCC)cccc2)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: CCOc1ccccc1CC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H25NO4/c1-2-23-17-6-4-3-5-12(17)9-18(22)19-10-13-7-15(20)16(21)8-14(13)11-19/h3-6,13-16,20-21H,2,7-11H2,1H3/t13-,14+,15+,16-
• InChIKey: UVPMAWRKFGCJIM-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(2-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-(2-ethoxyphenyl)ethanone
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(2-ethoxyphenyl)acetyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55007267
• LogD (pH = 7.4): 0.5500726
• Log P: 0.5500727
• Molar Refractivity: 87.108 cm^3
• Polarizability: 34.103813 Å^3
• Polar Surface Area: 70.0 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: 0.98
• LOG S: -2.37
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4