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

• ChemBase ID: 392218
• Molecular Formular: C22H27FN2O
• Molecular Mass: 354.4609832
• Monoisotopic Mass: 354.21074171
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1cc(c(cc1)C)F)(CO)CC)CN(C2)c1ccccc1
• Canonical SMILES: CC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)c1ccccc1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H27FN2O/c1-3-22(14-26)19-13-25(17-7-5-4-6-8-17)12-18(19)21(24-22)16-10-9-15(2)20(23)11-16/h4-11,18-19,21,24,26H,3,12-14H2,1-2H3/t18-,19+,21-,22+/m1/s1
• InChIKey: VHRDAKQAEFSAIP-KIZRIRGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6510383
• LogD (pH = 7.4): 1.2752893
• Log P: 3.8841922
• Molar Refractivity: 103.4665 cm^3
• Polarizability: 39.737957 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: 2
• H Donor: 2
• Log P: 3.96
• LOG S: -4.16
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4