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

• ChemBase ID: 674556
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(C(=O)CCCc2ccccc2)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)CCCc1ccccc1
• InChI: InChI=1S/C18H25NO3/c20-16-9-14-11-19(12-15(14)10-17(16)21)18(22)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-17,20-21H,4,7-12H2/t14-,15+,16+,17-
• InChIKey: FUNBTCDPAIJXOQ-ZYGGUILKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-4-phenylbutan-1-one
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(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): 1.2400731
• LogD (pH = 7.4): 1.2400732
• Log P: 1.2400733
• Molar Refractivity: 85.0982 cm^3
• Polarizability: 33.416393 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.64
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4