(7S,9aR)-N-(3-fluorophenyl)-7-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 696359
• Molecular Formular: C15H17FN4O3
• Molecular Mass: 320.3188832
• Monoisotopic Mass: 320.12846864
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C15H17FN4O3/c1-9-14(22)20-6-5-19(8-12(20)13(21)17-9)15(23)18-11-4-2-3-10(16)7-11/h2-4,7,9,12H,5-6,8H2,1H3,(H,17,21)(H,18,23)/t9-,12+/m0/s1
• InChIKey: KNBRUAUXUFGOFR-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9aR)-N-(3-fluorophenyl)-7-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: (7S,9aR)-N-(3-fluorophenyl)-7-methyl-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: (7S,9aR)-N-(3-fluorophenyl)-7-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.314108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08176096
• LogD (pH = 7.4): -0.08222374
• Log P: -0.08175505
• Molar Refractivity: 80.4124 cm^3
• Polarizability: 30.013254 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.94
• LOG S: -1.36
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1