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

• ChemBase ID: 774645
• Molecular Formular: C24H24F2N2O
• Molecular Mass: 394.4569664
• Monoisotopic Mass: 394.18566984
• SMILES: C1(=O)[C@@]23N([C@H](c4c(c(F)ccc4)F)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc(c1F)F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H24F2N2O/c25-20-8-3-7-19(22(20)26)21-13-17-14-27(23(29)24(17)9-4-10-28(21)24)18-11-15-5-1-2-6-16(15)12-18/h1-3,5-8,17-18,21H,4,9-14H2/t17-,21-,24-/m0/s1
• InChIKey: IBGDSFHKIKIBME-JBUDQFAYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.183851
• LogD (pH = 7.4): 3.7778385
• Log P: 4.0789332
• Molar Refractivity: 107.5835 cm^3
• Polarizability: 41.14943 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: 4.07
• LOG S: -5.04
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2