(3aR,5R,6S,7aS)-2-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 764106
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)Cc1oc(cc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C21H27NO4/c1-2-25-17-5-3-14(4-6-17)21-8-7-18(26-21)13-22-11-15-9-19(23)20(24)10-16(15)12-22/h3-8,15-16,19-20,23-24H,2,9-13H2,1H3/t15-,16+,19+,20-
• InChIKey: XXLWTJPHFXQQNH-OBMJPTGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{[5-(4-ethoxyphenyl)-2-furyl]methyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4211733
• LogD (pH = 7.4): 0.10567319
• Log P: 1.8407848
• Molar Refractivity: 100.1321 cm^3
• Polarizability: 40.380222 Å^3
• Polar Surface Area: 66.07 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: 2.06
• LOG S: -2.56
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 5