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

• ChemBase ID: 380512
• Molecular Formular: C27H28N4O
• Molecular Mass: 424.53742
• Monoisotopic Mass: 424.22631154
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1Cc2c(C1)cccc2)c1cc(n2nccc2)ccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc(c1)n1cccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H28N4O/c32-26-27-10-4-12-30(27)25(21-8-3-9-23(16-21)31-13-5-11-28-31)17-22(27)18-29(26)24-14-19-6-1-2-7-20(19)15-24/h1-3,5-9,11,13,16,22,24-25H,4,10,12,14-15,17-18H2/t22-,25-,27-/m0/s1
• InChIKey: BKUCVTFAVMTQFP-LNBJVWSJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74032587
• LogD (pH = 7.4): 2.3836367
• Log P: 3.879348
• Molar Refractivity: 125.5124 cm^3
• Polarizability: 48.936058 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: 4.13
• LOG S: -5.45
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3