(5S,9aS,9bS)-5-[(E)-2-(furan-2-yl)ethenyl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 832199
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1ccccc1)/C=C/c1occc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)/C=C/c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c24-20-21-11-5-12-23(21)18(9-10-19-8-4-13-25-19)14-16(21)15-22(20)17-6-2-1-3-7-17/h1-4,6-10,13,16,18H,5,11-12,14-15H2/b10-9+/t16-,18+,21-/m0/s1
• InChIKey: MVRGYFOMSOPOKB-DPBZAHIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-[(E)-2-(furan-2-yl)ethenyl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-[(E)-2-(furan-2-yl)ethenyl]-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-[(E)-2-(2-furyl)vinyl]-2-phenylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.2904 cm^3
• Polarizability: 37.41677 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7854401
• LogD (pH = 7.4): 2.5026934
• Log P: 3.0088603

供应商提供(Chembridge)

• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -3.74