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

• ChemBase ID: 822244
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: N1(C(=O)CC(c2occc2)Cc2ccccc2)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)CC(c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C22H27NO4/c24-19-10-17-13-23(14-18(17)11-20(19)25)22(26)12-16(21-7-4-8-27-21)9-15-5-2-1-3-6-15/h1-8,16-20,24-25H,9-14H2/t16?,17-,18+,19-,20-/m0/s1
• InChIKey: IFWIPWMWWNRNJY-HLKUOHOZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6431891
• LogD (pH = 7.4): 1.6431892
• Log P: 1.6431893
• Molar Refractivity: 102.2097 cm^3
• Polarizability: 39.878773 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.78
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5