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

• ChemBase ID: 722485
• Molecular Formular: C26H28N2O
• Molecular Mass: 384.51332
• Monoisotopic Mass: 384.22016353
• SMILES: C1(=O)N(C2Cc3c(C2)cccc3)C[C@H]2[C@@]31N([C@@H](C2)/C=C/c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)/C=C/c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H28N2O/c29-25-26-13-6-14-28(26)23(12-11-19-7-2-1-3-8-19)17-22(26)18-27(25)24-15-20-9-4-5-10-21(20)16-24/h1-5,7-12,22-24H,6,13-18H2/b12-11+/t22-,23+,26-/m0/s1
• InChIKey: ALQFHSFOJBGJIT-RGTUMXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5259067
• LogD (pH = 7.4): 3.2766974
• Log P: 4.4034452
• Molar Refractivity: 117.4693 cm^3
• Polarizability: 45.397827 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.62
• LOG S: -5.25
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3