(3S,9aR)-8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 375471
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1cn(nc1)c1c(F)cccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H24FN5O2/c1-2-5-16-20(28)25-9-8-24(13-18(25)19(27)23-16)11-14-10-22-26(12-14)17-7-4-3-6-15(17)21/h3-4,6-7,10,12,16,18H,2,5,8-9,11,13H2,1H3,(H,23,27)/t16-,18+/m0/s1
• InChIKey: DJRWVEKCIIBWCT-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7126665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7559805
• LogD (pH = 7.4): 1.5323081
• Log P: 1.5610343
• Molar Refractivity: 103.1087 cm^3
• Polarizability: 39.8335 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -1.52
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3