(5S,9aS,9bS)-2-phenyl-5-(quinolin-8-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 563183
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: C1(=O)[C@@]23N([C@H](c4c5ncccc5ccc4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1nccc2)c1ccccc1
• InChI: InChI=1S/C24H23N3O/c28-23-24-12-6-14-27(24)21(20-11-4-7-17-8-5-13-25-22(17)20)15-18(24)16-26(23)19-9-2-1-3-10-19/h1-5,7-11,13,18,21H,6,12,14-16H2/t18-,21-,24-/m0/s1
• InChIKey: BUDMBTAMPZEXKH-XZOYJPPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-phenyl-5-(quinolin-8-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-phenyl-5-(quinolin-8-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-phenyl-5-(8-quinolinyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34017685
• LogD (pH = 7.4): 1.9714491
• Log P: 3.4963527
• Molar Refractivity: 108.5022 cm^3
• Polarizability: 43.70164 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: -4.16
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2