2-methyl-8-[(5-propylfuran-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 318200
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H23N3O3/c1-3-4-12-5-6-13(22-12)9-18-7-8-19-14(10-18)16(21)17(2)11-15(19)20/h5-6,14H,3-4,7-11H2,1-2H3
• InChIKey: NPJSQZRSIBRTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[(5-propylfuran-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 2-methyl-8-[(5-propylfuran-2-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 2-methyl-8-[(5-propyl-2-furyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.658913
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9298871
• LogD (pH = 7.4): 0.1762826
• Log P: 0.24723366
• Molar Refractivity: 82.474 cm^3
• Polarizability: 31.731628 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.46
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 4