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

• ChemBase ID: 578428
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1occc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)/C=C/c1ccco1
• InChI: InChI=1S/C23H26N2O2/c1-17-6-2-3-7-18(17)15-24-16-19-14-20(9-10-21-8-4-13-27-21)25-12-5-11-23(19,25)22(24)26/h2-4,6-10,13,19-20H,5,11-12,14-16H2,1H3/b10-9+/t19-,20+,23-/m0/s1
• InChIKey: KWSVOVRAWTVLRI-NYVAKELDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2190778
• LogD (pH = 7.4): 2.9690044
• Log P: 3.5887964
• Molar Refractivity: 107.1666 cm^3
• Polarizability: 41.0356 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.83
• LOG S: -3.81
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4