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

• ChemBase ID: 575042
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5ncccn5)ccc4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1ncccn1)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c29-21-23-10-5-14-28(23)20(15-17(23)16-27(21)18-7-2-1-3-8-18)19-9-4-13-26(19)22-24-11-6-12-25-22/h1-4,6-9,11-13,17,20H,5,10,14-16H2/t17-,20-,23-/m0/s1
• InChIKey: XCIQETAIZGHJJE-NYDSKATKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41825053
• LogD (pH = 7.4): 2.1901145
• Log P: 2.9754934
• Molar Refractivity: 120.8211 cm^3
• Polarizability: 42.558437 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -3.76
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3