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

• ChemBase ID: 703892
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1occc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)/C=C/c1ccco1
• InChI: InChI=1S/C23H26N2O3/c1-27-21-6-2-5-17(13-21)15-24-16-18-14-19(8-9-20-7-3-12-28-20)25-11-4-10-23(18,25)22(24)26/h2-3,5-9,12-13,18-19H,4,10-11,14-16H2,1H3/b9-8+/t18-,19+,23-/m0/s1
• InChIKey: YRJAVTNDSSKIEA-TXVUUAFMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5834804
• LogD (pH = 7.4): 2.3267267
• Log P: 2.9177039
• Molar Refractivity: 108.5886 cm^3
• Polarizability: 41.782734 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.3
• LOG S: -3.23
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4