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

• ChemBase ID: 314239
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H20N2O2/c17-7-11-3-1-2-4-12(11)8-18-9-13-5-15(19)16(20)6-14(13)10-18/h1-4,13-16,19-20H,5-6,8-10H2/t13-,14+,15-,16-/m0/s1
• InChIKey: SYSQUKHIABHLJO-FZKCQIBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6397488
• LogD (pH = 7.4): 0.12873435
• Log P: 0.8702712
• Molar Refractivity: 77.2373 cm^3
• Polarizability: 30.035515 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -0.51
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2