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

• ChemBase ID: 431899
• Molecular Formular: C25H25FN4O2
• Molecular Mass: 432.4900032
• Monoisotopic Mass: 432.19615428
• SMILES: N1(C(=O)[C@@]23N([C@H](c4cn(nc4)c4ccc(cc4)F)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H25FN4O2/c1-32-23-6-3-2-5-21(23)28-16-18-13-22(29-12-4-11-25(18,29)24(28)31)17-14-27-30(15-17)20-9-7-19(26)8-10-20/h2-3,5-10,14-15,18,22H,4,11-13,16H2,1H3/t18-,22-,25-/m0/s1
• InChIKey: SJRICBAZYGSQOC-PZGSVQSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2572647
• LogD (pH = 7.4): 2.953707
• Log P: 3.4095473
• Molar Refractivity: 119.6222 cm^3
• Polarizability: 46.27666 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.62
• LOG S: -5.33
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3