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

• ChemBase ID: 493708
• Molecular Formular: C26H28N4O
• Molecular Mass: 412.52672
• Monoisotopic Mass: 412.22631154
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(n3nccc3)ccc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc(c1)n1cccn1)Cc1ccccc1C
• InChI: InChI=1S/C26H28N4O/c1-19-7-2-3-8-21(19)17-28-18-22-16-24(29-13-5-11-26(22,29)25(28)31)20-9-4-10-23(15-20)30-14-6-12-27-30/h2-4,6-10,12,14-15,22,24H,5,11,13,16-18H2,1H3/t22-,24-,26-/m0/s1
• InChIKey: CCICWLBMFFYZBI-GVUKDKGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87156796
• LogD (pH = 7.4): 2.5190852
• Log P: 4.0044527
• Molar Refractivity: 122.8188 cm^3
• Polarizability: 47.748753 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -4.63
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4