8-(2-propylpyridine-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 711010
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cc(ncc1)CCC)C2
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C16H20N4O3/c1-2-3-12-8-11(4-5-17-12)16(23)19-6-7-20-13(10-19)15(22)18-9-14(20)21/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H,18,22)
• InChIKey: NSIKZLNJOMLILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-propylpyridine-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(2-propylpyridine-4-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-(2-propylisonicotinoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.82296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79716724
• LogD (pH = 7.4): -0.7882063
• Log P: -0.78794354
• Molar Refractivity: 82.9033 cm^3
• Polarizability: 31.631212 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -1.84
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3