2-(2-methoxyethoxy)-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethan-1-one

• ChemBase ID: 825248
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: N1(C(=O)COCCOC)CC2N(CC1)CCN(C2)C
• Canonical SMILES: COCCOCC(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C13H25N3O3/c1-14-3-4-15-5-6-16(10-12(15)9-14)13(17)11-19-8-7-18-2/h12H,3-11H2,1-2H3
• InChIKey: KWFMKVSUKDINBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethoxy)-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-methoxyethoxy)-1-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethanone
• Synonyms: 2-[(2-methoxyethoxy)acetyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793028
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.4022224
• LogD (pH = 7.4): -1.655448
• Log P: -1.050027
• Molar Refractivity: 73.5266 cm^3
• Polarizability: 28.885592 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.21
• LOG S: -2.67
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5