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

• ChemBase ID: 341687
• Molecular Formular: C26H28N4O
• Molecular Mass: 412.52672
• Monoisotopic Mass: 412.22631154
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1ccccc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H28N4O/c31-25-26-13-7-14-29(26)24(21-17-27-30(18-21)23-10-5-2-6-11-23)16-22(26)19-28(25)15-12-20-8-3-1-4-9-20/h1-6,8-11,17-18,22,24H,7,12-16,19H2/t22-,24-,26-/m0/s1
• InChIKey: LQPPDYYHHJFVCM-GVUKDKGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1249475
• LogD (pH = 7.4): 2.8989825
• Log P: 3.7796924
• Molar Refractivity: 122.5326 cm^3
• Polarizability: 47.830307 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.11
• LOG S: -4.9
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5