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

• ChemBase ID: 370784
• Molecular Formular: C27H28N4O
• Molecular Mass: 424.53742
• Monoisotopic Mass: 424.22631154
• SMILES: C1(=O)[C@@]23N([C@H](c4c(n[nH]c4)c4ccccc4)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1c[nH]nc1c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H28N4O/c32-26-27-11-6-12-31(27)24(23-16-28-29-25(23)18-7-2-1-3-8-18)15-21(27)17-30(26)22-13-19-9-4-5-10-20(19)14-22/h1-5,7-10,16,21-22,24H,6,11-15,17H2,(H,28,29)/t21-,24-,27-/m0/s1
• InChIKey: KUVUSWFVYWBBTO-DDZLNHKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 125.6023 cm^3
• Polarizability: 49.632645 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.441329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0254643
• LogD (pH = 7.4): 2.6905007
• Log P: 4.1307893

供应商提供(Chembridge)

• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -5.17