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

• ChemBase ID: 600504
• Molecular Formular: C27H27N3OS
• Molecular Mass: 441.58778
• Monoisotopic Mass: 441.1874835
• SMILES: C1(=O)[C@@]23N([C@H](c4nc(cs4)c4ccccc4)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1scc(n1)c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H27N3OS/c31-26-27-11-6-12-30(27)24(25-28-23(17-32-25)18-7-2-1-3-8-18)15-21(27)16-29(26)22-13-19-9-4-5-10-20(19)14-22/h1-5,7-10,17,21-22,24H,6,11-16H2/t21-,24-,27-/m0/s1
• InChIKey: BPVRISAJLUOEDN-DDZLNHKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5185769
• LogD (pH = 7.4): 4.2270875
• Log P: 4.7107534
• Molar Refractivity: 126.5254 cm^3
• Polarizability: 50.582886 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.52
• LOG S: -5.76
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3