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

• ChemBase ID: 471887
• Molecular Formular: C23H25ClN2OS
• Molecular Mass: 412.9754
• Monoisotopic Mass: 412.13761211
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(SC)ccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: CSc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H25ClN2OS/c1-28-20-8-3-6-17(12-20)21-13-18-15-25(14-16-5-2-7-19(24)11-16)22(27)23(18)9-4-10-26(21)23/h2-3,5-8,11-12,18,21H,4,9-10,13-15H2,1H3/t18-,21-,23-/m0/s1
• InChIKey: NGRFHYVYBJQRNF-HARLFGEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8266416
• LogD (pH = 7.4): 3.589107
• Log P: 4.6374745
• Molar Refractivity: 116.9796 cm^3
• Polarizability: 45.626724 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.93
• LOG S: -4.65
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3