(3S,7S,8aS)-7-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 690815
• Molecular Formular: C21H26FN5O2
• Molecular Mass: 399.4618432
• Monoisotopic Mass: 399.20705332
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cnn(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C21H26FN5O2/c1-13(2)6-18-21(29)26-12-16(8-19(26)20(28)25-18)23-9-14-10-24-27(11-14)17-5-3-4-15(22)7-17/h3-5,7,10-11,13,16,18-19,23H,6,8-9,12H2,1-2H3,(H,25,28)/t16-,18-,19-/m0/s1
• InChIKey: DZDSZBZVYKRBIP-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-({[1-(3-fluorophenyl)pyrazol-4-yl]methyl}amino)-3-(2-methylpropyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.171509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0695758
• LogD (pH = 7.4): 0.64993685
• Log P: 1.5847323
• Molar Refractivity: 106.8982 cm^3
• Polarizability: 41.663994 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -2.73
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5