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

• ChemBase ID: 774461
• Molecular Formular: C25H26N4O
• Molecular Mass: 398.50014
• Monoisotopic Mass: 398.21066147
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)C)CCC3)c(nn(c1)c1ccccc1)c1ccccc1
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-27-16-19-15-22(28-14-8-13-25(19,28)24(27)30)21-17-29(20-11-6-3-7-12-20)26-23(21)18-9-4-2-5-10-18/h2-7,9-12,17,19,22H,8,13-16H2,1H3/t19-,22-,25-/m0/s1
• InChIKey: NNZRJTRSEXPFJN-JTJYXVOQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66835046
• LogD (pH = 7.4): 2.3168917
• Log P: 3.7996337
• Molar Refractivity: 117.9292 cm^3
• Polarizability: 47.381203 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: 4.04
• LOG S: -4.56
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3