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

• ChemBase ID: 831883
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: N1(C(=O)CC(c2occc2)c2ccccc2)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)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c23-18-9-15-12-22(13-16(15)10-19(18)24)21(25)11-17(20-7-4-8-26-20)14-5-2-1-3-6-14/h1-8,15-19,23-24H,9-13H2/t15-,16+,17?,18+,19-
• InChIKey: XQSPHTFQVKQNEF-IAFBMDFESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1986204
• LogD (pH = 7.4): 1.1986206
• Log P: 1.1986207
• Molar Refractivity: 97.6087 cm^3
• Polarizability: 38.038277 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.37
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4