(3aR,4S,8aS,8bS)-4-benzoyl-2-phenyl-decahydropyrrolo[3,4-a]pyrrolizine-1,3-dione

• ChemBase ID: 194368
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)c1ccccc1)[C@H]1N([C@@H]2C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C([C@H]1N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20N2O3/c25-20(14-8-3-1-4-9-14)19-18-17(16-12-7-13-23(16)19)21(26)24(22(18)27)15-10-5-2-6-11-15/h1-6,8-11,16-19H,7,12-13H2/t16-,17+,18+,19-/m0/s1
• InChIKey: VPBSNGABFHVZSJ-MANSERQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,8aS,8bS)-4-benzoyl-2-phenyl-decahydropyrrolo[3,4-a]pyrrolizine-1,3-dione
• IUPAC Traditional name: (3aR,4S,8aS,8bS)-4-benzoyl-2-phenyl-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

Database IDs

• PubChem SID: 164250278
• PubChem CID: 7082881

CALCULATED PROPERTIES

• Acid pKa: 12.706042
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4056255
• LogD (pH = 7.4): 2.0993862
• Log P: 2.54966
• Molar Refractivity: 99.9778 cm^3
• Polarizability: 38.99306 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds