2-methyl-8-[2-(pyridin-3-yloxy)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 640937
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)COc1cnccc1
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)COc1cccnc1
• InChI: InChI=1S/C15H18N4O4/c1-17-9-13(20)19-6-5-18(8-12(19)15(17)22)14(21)10-23-11-3-2-4-16-7-11/h2-4,7,12H,5-6,8-10H2,1H3
• InChIKey: SEWSEDYABSNUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[2-(pyridin-3-yloxy)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 2-methyl-8-[2-(pyridin-3-yloxy)acetyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 2-methyl-8-[(pyridin-3-yloxy)acetyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.495436
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2436728
• LogD (pH = 7.4): -2.1789212
• Log P: -2.178013
• Molar Refractivity: 79.2722 cm^3
• Polarizability: 30.80667 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.28
• LOG S: -3.08
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3