1-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 360295
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: C12C(=O)N(CCN1CCN(C(=O)C(=O)c1cnccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C15H18N4O3/c1-17-5-6-18-7-8-19(10-12(18)14(17)21)15(22)13(20)11-3-2-4-16-9-11/h2-4,9,12H,5-8,10H2,1H3
• InChIKey: IIFPFMQWXJYKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 2-methyl-8-[oxo(pyridin-3-yl)acetyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.0997323
• LogD (pH = 7.4): -1.0810735
• Log P: -1.0808316
• Molar Refractivity: 79.241 cm^3
• Polarizability: 30.433634 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.708757
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 0.2
• LOG S: -2.89
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0