2-(5-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}furan-2-yl)benzonitrile

• ChemBase ID: 625327
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(oc(cc1)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H22N2O3/c21-9-13-3-1-2-4-17(13)20-6-5-16(25-20)12-22-10-14-7-18(23)19(24)8-15(14)11-22/h1-6,14-15,18-19,23-24H,7-8,10-12H2/t14-,15+,18-,19-/m0/s1
• InChIKey: PDJZIDBJWYZBBJ-QXGSTGNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}furan-2-yl)benzonitrile
• Synonyms: 2-(5-{[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-2-furyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7367176
• LogD (pH = 7.4): -0.17725147
• Log P: 1.4977443
• Molar Refractivity: 94.6419 cm^3
• Polarizability: 37.85937 Å^3
• Polar Surface Area: 80.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -1.75
• Polar Surface Area: 80.63 Å^2
• Rotatable Bonds: 3