(5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(4-methylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 604834
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1cc(OC)ccc1)c1ccc(cc1)C)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C
• InChI: InChI=1S/C23H26N2O2/c1-16-7-9-17(10-8-16)21-13-18-15-24(19-5-3-6-20(14-19)27-2)22(26)23(18)11-4-12-25(21)23/h3,5-10,14,18,21H,4,11-13,15H2,1-2H3/t18-,21-,23-/m0/s1
• InChIKey: MAPVOYWIYHKNFR-HARLFGEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(4-methylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(4-methylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(3-methoxyphenyl)-5-(4-methylphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6728686
• LogD (pH = 7.4): 2.3797941
• Log P: 3.6944482
• Molar Refractivity: 106.0853 cm^3
• Polarizability: 41.319702 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.72
• LOG S: -3.78
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2