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

• ChemBase ID: 513622
• Molecular Formular: C21H25FN2O
• Molecular Mass: 340.4344032
• Monoisotopic Mass: 340.19509165
• SMILES: [C@H]1([C@H]2[C@@H]([C@@H](N1)CO)CN(C2)Cc1ccccc1)c1c(cc(cc1)C)F
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)Cc1ccccc1)c1ccc(cc1F)C
• InChI: InChI=1S/C21H25FN2O/c1-14-7-8-16(19(22)9-14)21-18-12-24(10-15-5-3-2-4-6-15)11-17(18)20(13-25)23-21/h2-9,17-18,20-21,23,25H,10-13H2,1H3/t17-,18+,20-,21+/m0/s1
• InChIKey: WFJRGIOZHHQZSG-IZZBFERCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1076975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0326552
• LogD (pH = 7.4): 0.36759248
• Log P: 2.914446
• Molar Refractivity: 98.4184 cm^3
• Polarizability: 38.2797 Å^3
• Polar Surface Area: 35.5 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: 3.33
• LOG S: -3.52
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4