8-(4-methylpyridine-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 760655
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1c(ccnc1)C)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C14H16N4O3/c1-9-2-3-15-6-10(9)14(21)17-4-5-18-11(8-17)13(20)16-7-12(18)19/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,20)
• InChIKey: PXNMFADDUACMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.899705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.597409
• LogD (pH = 7.4): -1.551743
• Log P: -1.5509968
• Molar Refractivity: 74.1251 cm^3
• Polarizability: 27.97567 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -2.05
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 1