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

• ChemBase ID: 845343
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1c(F)cccc1)C
• Canonical SMILES: C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C18H20FN5O2/c1-11-18(26)23-10-13(6-16(23)17(25)22-11)20-7-12-8-21-24(9-12)15-5-3-2-4-14(15)19/h2-5,8-9,11,13,16,20H,6-7,10H2,1H3,(H,22,25)/t11-,13+,16+/m1/s1
• InChIKey: DKNWJKRBZBZMCK-FFSVYQOJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.032549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3222616
• LogD (pH = 7.4): -0.6025419
• Log P: 0.33062214
• Molar Refractivity: 93.2246 cm^3
• Polarizability: 36.16533 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -1.1
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4