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

• ChemBase ID: 406342
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: C1(=O)[C@@]23N([C@H](c4c5c(nccc5)ccc4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1cccn2)c1ccccc1
• InChI: InChI=1S/C24H23N3O/c28-23-24-12-6-14-27(24)22(20-9-4-11-21-19(20)10-5-13-25-21)15-17(24)16-26(23)18-7-2-1-3-8-18/h1-5,7-11,13,17,22H,6,12,14-16H2/t17-,22-,24-/m0/s1
• InChIKey: CQRIWVLAMFYZBD-OWSXEPHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26889586
• LogD (pH = 7.4): 1.8375986
• Log P: 3.4963527
• Molar Refractivity: 108.5022 cm^3
• Polarizability: 43.70127 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.1
• LOG S: -4.08
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2