[(1R,3S,3aS,6aR)-3-(4-methoxy-2,5-dimethylphenyl)-5-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 761302
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: [C@H]12[C@H](N[C@H]([C@H]1CN(C2)c1ccccc1)CO)c1cc(c(cc1C)OC)C
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)c1ccccc1)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C22H28N2O2/c1-14-10-21(26-3)15(2)9-17(14)22-19-12-24(16-7-5-4-6-8-16)11-18(19)20(13-25)23-22/h4-10,18-20,22-23,25H,11-13H2,1-3H3/t18-,19+,20-,22+/m0/s1
• InChIKey: UCVUULVEUXZJPD-CUXKYVRBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06211012
• LogD (pH = 7.4): 0.7180366
• Log P: 3.2941415
• Molar Refractivity: 105.5923 cm^3
• Polarizability: 40.69789 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: 3
• H Donor: 2
• Log P: 3.14
• LOG S: -3.44
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4