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

• ChemBase ID: 717945
• Molecular Formular: C22H24N2OS
• Molecular Mass: 364.50376
• Monoisotopic Mass: 364.1609344
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1ccccc1)c1cc(SC)ccc1)CCC3
• Canonical SMILES: CSc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C22H24N2OS/c1-26-19-10-5-7-16(13-19)20-14-17-15-23(18-8-3-2-4-9-18)21(25)22(17)11-6-12-24(20)22/h2-5,7-10,13,17,20H,6,11-12,14-15H2,1H3/t17-,20-,22-/m0/s1
• InChIKey: KCHKKOOHWKCOBS-XJABCFGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2339791
• LogD (pH = 7.4): 3.0047243
• Log P: 3.9669151
• Molar Refractivity: 107.3398 cm^3
• Polarizability: 41.932934 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.78
• LOG S: -4.18
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2