8-(2-methyl-1,8-naphthyridine-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 485108
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)c(nc2c(c1)cccn2)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C17H19N5O2/c1-11-13(9-12-3-2-4-18-15(12)20-11)17(24)22-8-7-21-6-5-19-16(23)14(21)10-22/h2-4,9,14H,5-8,10H2,1H3,(H,19,23)
• InChIKey: QMAYCRLEMOLSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methyl-1,8-naphthyridine-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(2-methyl-1,8-naphthyridine-3-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5960304
• LogD (pH = 7.4): -0.5507465
• Log P: -0.5501371
• Molar Refractivity: 89.4884 cm^3
• Polarizability: 34.15592 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -1.88
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1