[(1S,3S,3aS,6aR)-3-(5-fluoro-2-methoxyphenyl)-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 357323
• 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)OC)CN(C2)C
• Canonical SMILES: COc1ccc(cc1[C@H]1N[C@]([C@@H]2[C@H]1CN(C2)C)(CO)c1ccccc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-24-11-17-18(12-24)21(13-25,14-6-4-3-5-7-14)23-20(17)16-10-15(22)8-9-19(16)26-2/h3-10,17-18,20,23,25H,11-13H2,1-2H3/t17-,18+,20-,21-/m1/s1
• InChIKey: CEQTZTDGCLQRMR-KOUHRCEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5185418
• LogD (pH = 7.4): 0.0036981488
• Log P: 2.1671221
• Molar Refractivity: 99.73 cm^3
• Polarizability: 39.028744 Å^3
• Polar Surface Area: 44.73 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: 2.57
• LOG S: -2.98
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4