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

• ChemBase ID: 431732
• Molecular Formular: C24H28N2O2S
• Molecular Mass: 408.55632
• Monoisotopic Mass: 408.18714915
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(SC)ccc1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)SC
• InChI: InChI=1S/C24H28N2O2S/c1-28-20-8-3-6-17(12-20)15-25-16-19-14-22(18-7-4-9-21(13-18)29-2)26-11-5-10-24(19,26)23(25)27/h3-4,6-9,12-13,19,22H,5,10-11,14-16H2,1-2H3/t19-,22-,24-/m0/s1
• InChIKey: DJHXZFMSXXIZDT-APTRMMRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-[3-(methylsulfanyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-[3-(methylsulfanyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-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): 1.0497772
• LogD (pH = 7.4): 2.8099885
• Log P: 3.8757586
• Molar Refractivity: 118.638 cm^3
• Polarizability: 46.289295 Å^3
• Polar Surface Area: 32.78 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: 4.14
• LOG S: -3.65
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3