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

• ChemBase ID: 323424
• Molecular Formular: C23H27ClN4O
• Molecular Mass: 410.93968
• Monoisotopic Mass: 410.18733918
• SMILES: C1(=O)[C@@]23N([C@H](c4cn(nc4)c4c(Cl)cccc4)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnn(c1)c1ccccc1Cl)C1CCCC1
• InChI: InChI=1S/C23H27ClN4O/c24-19-8-3-4-9-20(19)28-14-16(13-25-28)21-12-17-15-26(18-6-1-2-7-18)22(29)23(17)10-5-11-27(21)23/h3-4,8-9,13-14,17-18,21H,1-2,5-7,10-12,15H2/t17-,21-,23-/m0/s1
• InChIKey: ZURSGDLQETVUQS-HYVJGQCMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.167429
• LogD (pH = 7.4): 2.9393296
• Log P: 3.7253046
• Molar Refractivity: 114.383 cm^3
• Polarizability: 44.879593 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: 4.31
• LOG S: -4.98
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3