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

• ChemBase ID: 625160
• Molecular Formular: C23H26N2O2S
• Molecular Mass: 394.52974
• Monoisotopic Mass: 394.17149908
• SMILES: N1(C(=O)[C@@]23N([C@@H](C[C@H]2C1)c1cc(SC)ccc1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)SC
• InChI: InChI=1S/C23H26N2O2S/c1-27-21-10-4-3-9-19(21)24-15-17-14-20(16-7-5-8-18(13-16)28-2)25-12-6-11-23(17,25)22(24)26/h3-5,7-10,13,17,20H,6,11-12,14-15H2,1-2H3/t17-,20-,23-/m0/s1
• InChIKey: GPAPKSMFQYUVLU-NYDSKATKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3395298
• LogD (pH = 7.4): 3.1039743
• Log P: 3.809244
• Molar Refractivity: 113.803 cm^3
• Polarizability: 44.437267 Å^3
• Polar Surface Area: 32.78 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: 4.78
• LOG S: -4.41
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2