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

• ChemBase ID: 857981
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: [C@H]1([C@H]2[C@@H]([C@@H](N1)CO)CN(C2)Cc1ccccc1)c1c(ccc(c1)F)OC
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)Cc1ccccc1)c1cc(F)ccc1OC
• InChI: InChI=1S/C21H25FN2O2/c1-26-20-8-7-15(22)9-16(20)21-18-12-24(10-14-5-3-2-4-6-14)11-17(18)19(13-25)23-21/h2-9,17-19,21,23,25H,10-13H2,1H3/t17-,18+,19-,21+/m0/s1
• InChIKey: QEARIPWSMAIUKT-YOUFYPILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-5-benzyl-3-(5-fluoro-2-methoxyphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-5-benzyl-3-(5-fluoro-2-methoxyphenyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1R*,3S*,3aS*,6aR*)-5-benzyl-3-(5-fluoro-2-methoxyphenyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6986933
• LogD (pH = 7.4): -0.22629102
• Log P: 2.2433536
• Molar Refractivity: 99.8404 cm^3
• Polarizability: 39.030045 Å^3
• Polar Surface Area: 44.73 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: 2.89
• LOG S: -3.26
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5