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

• ChemBase ID: 344400
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: [C@@H]12[C@H](CN(C2)c2ccccc2)[C@@H](N[C@@H]1c1cc(n2nccc2)ccc1)CO
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)c1ccccc1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H24N4O/c27-15-21-19-13-25(17-7-2-1-3-8-17)14-20(19)22(24-21)16-6-4-9-18(12-16)26-11-5-10-23-26/h1-12,19-22,24,27H,13-15H2/t19-,20+,21-,22+/m0/s1
• InChIKey: YIYSSFZZOYXOBD-LNRXMEIDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.724332
• LogD (pH = 7.4): -0.147358
• Log P: 2.5107884
• Molar Refractivity: 107.4084 cm^3
• Polarizability: 41.740345 Å^3
• Polar Surface Area: 53.32 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: 2.32
• LOG S: -2.8
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4