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

• ChemBase ID: 539279
• Molecular Formular: C26H27N3OS
• Molecular Mass: 429.57708
• Monoisotopic Mass: 429.1874835
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(nc1)c1ccccc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnc(s1)c1ccccc1
• InChI: InChI=1S/C26H27N3OS/c30-25-26-13-7-14-29(26)22(23-17-27-24(31-23)20-10-5-2-6-11-20)16-21(26)18-28(25)15-12-19-8-3-1-4-9-19/h1-6,8-11,17,21-22H,7,12-16,18H2/t21-,22-,26-/m0/s1
• InChIKey: LSAQCUUMIGDCON-MCEYFSPLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6758509
• LogD (pH = 7.4): 3.434776
• Log P: 4.5098763
• Molar Refractivity: 134.265 cm^3
• Polarizability: 48.790997 Å^3
• Polar Surface Area: 36.44 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: 4.5
• LOG S: -5.03
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5