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

• ChemBase ID: 361150
• Molecular Formular: C21H21FN2O
• Molecular Mass: 336.4026432
• Monoisotopic Mass: 336.16379152
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1ccccc1)c1ccc(cc1)F)CCC3
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C21H21FN2O/c22-17-9-7-15(8-10-17)19-13-16-14-23(18-5-2-1-3-6-18)20(25)21(16)11-4-12-24(19)21/h1-3,5-10,16,19H,4,11-14H2/t16-,19-,21-/m0/s1
• InChIKey: HWAXOBODABOOFJ-LRQRDZAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.942205
• LogD (pH = 7.4): 2.7129498
• Log P: 3.4814
• Molar Refractivity: 94.7973 cm^3
• Polarizability: 36.67783 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.36
• LOG S: -3.79
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2