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

• ChemBase ID: 720887
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5ncccc5)ccc4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c29-23-24-12-7-15-28(24)21(16-18(24)17-27(23)19-8-2-1-3-9-19)20-10-6-14-26(20)22-11-4-5-13-25-22/h1-6,8-11,13-14,18,21H,7,12,15-17H2/t18-,21-,24-/m0/s1
• InChIKey: ZRKBCUQCDFCYJF-XZOYJPPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-phenyl-5-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-phenyl-5-[1-(pyridin-2-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-phenyl-5-[1-(2-pyridinyl)-1H-pyrrol-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): 0.8893283
• LogD (pH = 7.4): 2.665995
• Log P: 3.597003
• Molar Refractivity: 122.3674 cm^3
• Polarizability: 43.4501 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -4.32
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3