N-(3-carbamoyl-4-fluorophenyl)-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 849682
• Molecular Formular: C16H20FN5O3
• Molecular Mass: 349.3601032
• Monoisotopic Mass: 349.15501775
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1cc(C(=O)N)c(cc1)F)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C16H20FN5O3/c1-20-4-5-21-6-7-22(9-13(21)15(20)24)16(25)19-10-2-3-12(17)11(8-10)14(18)23/h2-3,8,13H,4-7,9H2,1H3,(H2,18,23)(H,19,25)
• InChIKey: QLJMSGWSVWHOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamoyl-4-fluorophenyl)-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-(3-carbamoyl-4-fluorophenyl)-8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-[3-(aminocarbonyl)-4-fluorophenyl]-8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.426306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7898851
• LogD (pH = 7.4): -0.6775856
• Log P: -0.67595124
• Molar Refractivity: 90.2125 cm^3
• Polarizability: 33.15884 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.57
• LOG S: -2.57
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 2