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

• ChemBase ID: 640545
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: N1(C(=O)[C@@]23N([C@@H](C[C@H]2C1)c1cc(n2nccc2)ccc1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H26N4O2/c1-31-23-10-3-2-9-21(23)27-17-19-16-22(28-13-5-11-25(19,28)24(27)30)18-7-4-8-20(15-18)29-14-6-12-26-29/h2-4,6-10,12,14-15,19,22H,5,11,13,16-17H2,1H3/t19-,22-,25-/m0/s1
• InChIKey: RDWOPORVVZFHCH-JTJYXVOQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47026056
• LogD (pH = 7.4): 2.2346938
• Log P: 3.2668452
• Molar Refractivity: 119.4058 cm^3
• Polarizability: 46.630978 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.27
• LOG S: -4.8
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3