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

• ChemBase ID: 614013
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: [C@@H]12[C@H](CN(C2)c2ccccc2)[C@@H](N[C@@H]1c1cc(OCC=C)ccc1)CO
• Canonical SMILES: C=CCOc1cccc(c1)[C@H]1N[C@H]([C@@H]2[C@H]1CN(C2)c1ccccc1)CO
• InChI: InChI=1S/C22H26N2O2/c1-2-11-26-18-10-6-7-16(12-18)22-20-14-24(17-8-4-3-5-9-17)13-19(20)21(15-25)23-22/h2-10,12,19-23,25H,1,11,13-15H2/t19-,20+,21-,22+/m0/s1
• InChIKey: JUUNNCLJQRBWCS-LNRXMEIDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22335391
• LogD (pH = 7.4): 0.55834335
• Log P: 2.9985485
• Molar Refractivity: 104.6726 cm^3
• Polarizability: 40.61659 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: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -3.28
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6