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

• ChemBase ID: 576354
• 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)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)/C=C/c1ccco1
• InChI: InChI=1S/C23H26N2O2/c26-22-23-12-5-13-25(23)20(9-10-21-8-4-15-27-21)16-19(23)17-24(22)14-11-18-6-2-1-3-7-18/h1-4,6-10,15,19-20H,5,11-14,16-17H2/b10-9+/t19-,20+,23-/m0/s1
• InChIKey: MAVBURMFNCBOIS-NYVAKELDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9602363
• LogD (pH = 7.4): 2.7158258
• Log P: 3.3640363
• Molar Refractivity: 106.8804 cm^3
• Polarizability: 41.1158 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -3.91
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5