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

• ChemBase ID: 537139
• Molecular Formular: C19H20N2OS
• Molecular Mass: 324.4399
• Monoisotopic Mass: 324.12963427
• SMILES: C1(=O)[C@@]23N([C@H](c4cscc4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cscc1)c1ccccc1
• InChI: InChI=1S/C19H20N2OS/c22-18-19-8-4-9-21(19)17(14-7-10-23-13-14)11-15(19)12-20(18)16-5-2-1-3-6-16/h1-3,5-7,10,13,15,17H,4,8-9,11-12H2/t15-,17-,19-/m0/s1
• InChIKey: QGSRHXLFRLJJTD-IEZWGBDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25785246
• LogD (pH = 7.4): 2.0119166
• Log P: 3.1191401
• Molar Refractivity: 91.6867 cm^3
• Polarizability: 35.677444 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.86
• LOG S: -3.43
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2