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

• ChemBase ID: 451516
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(OCCC)cccc1)CN(C2)C
• Canonical SMILES: CCCOc1ccccc1[C@H]1N[C@]([C@@H]2[C@H]1CN(C2)C)(CO)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-3-13-27-21-12-8-7-11-18(21)22-19-14-25(2)15-20(19)23(16-26,24-22)17-9-5-4-6-10-17/h4-12,19-20,22,24,26H,3,13-16H2,1-2H3/t19-,20+,22-,23-/m1/s1
• InChIKey: DLTNNTHPSCTXLX-IRMYBRCSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0082176
• LogD (pH = 7.4): 0.4993062
• Log P: 2.9037507
• Molar Refractivity: 108.7862 cm^3
• Polarizability: 43.09064 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -3.72
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6