methyl 6-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyridine-2-carboxylate

• ChemBase ID: 679288
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C15H20N4O3/c1-22-15(21)12-4-2-3-11(17-12)9-18-7-8-19-6-5-16-14(20)13(19)10-18/h2-4,13H,5-10H2,1H3,(H,16,20)
• InChIKey: MPYAQOSIXVIIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-({9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyridine-2-carboxylate
• Synonyms: methyl 6-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.87511
• LogD (pH = 7.4): -0.43311384
• Log P: -0.24996299
• Molar Refractivity: 80.2048 cm^3
• Polarizability: 31.422382 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -2.76
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4