(5S,9aS,9bS)-2-phenyl-5-(1-phenyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 518904
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: C1(=O)[C@@]23N([C@H](c4cn(nc4)c4ccccc4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnn(c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c29-23-24-12-7-13-27(24)22(14-19(24)17-26(23)20-8-3-1-4-9-20)18-15-25-28(16-18)21-10-5-2-6-11-21/h1-6,8-11,15-16,19,22H,7,12-14,17H2/t19-,22-,24-/m0/s1
• InChIKey: SNMQNJXHIIVVHP-APTRMMRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-phenyl-5-(1-phenyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-phenyl-5-(1-phenylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-phenyl-5-(1-phenyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94694155
• LogD (pH = 7.4): 2.7122605
• Log P: 3.4245167
• Molar Refractivity: 112.9426 cm^3
• Polarizability: 44.127525 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.27
• LOG S: -4.73
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3