1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase ID: 550017
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: c1(nc(on1)CCCC(=O)N1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)c1occc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H23N3O5/c22-13-7-11-9-21(10-12(11)8-14(13)23)17(24)5-1-4-16-19-18(20-26-16)15-3-2-6-25-15/h2-3,6,11-14,22-23H,1,4-5,7-10H2/t11-,12+,13-,14-/m0/s1
• InChIKey: OWRXDQZSIZXOHF-CRWXNKLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC Traditional name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4194034
• LogD (pH = 7.4): 0.41940355
• Log P: 0.41940367
• Molar Refractivity: 102.9417 cm^3
• Polarizability: 35.78595 Å^3
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.2
• LOG S: -3.32
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 5