2-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-4-fluorophenol

• ChemBase ID: 765608
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(ccc(c1)F)O)CN(C2)CC
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1cc(F)ccc1O)(CO)c1ccccc1
• InChI: InChI=1S/C21H25FN2O2/c1-2-24-11-17-18(12-24)21(13-25,14-6-4-3-5-7-14)23-20(17)16-10-15(22)8-9-19(16)26/h3-10,17-18,20,23,25-26H,2,11-13H2,1H3/t17-,18+,20-,21-/m1/s1
• InChIKey: NJSIIIFDLWEPBO-KOUHRCEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-4-fluorophenol
• IUPAC Traditional name: 2-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-4-fluorophenol
• Synonyms: 2-[(1S*,3S*,3aR*,6aS*)-5-ethyl-3-(hydroxymethyl)-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]-4-fluorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.166082
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6899893
• LogD (pH = 7.4): 0.19287847
• Log P: 1.1769599
• Molar Refractivity: 99.9963 cm^3
• Polarizability: 38.95714 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.75
• LOG S: -2.56
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4