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

• ChemBase ID: 733971
• Molecular Formular: C13H17ClN4O
• Molecular Mass: 280.75328
• Monoisotopic Mass: 280.10908886
• SMILES: C12C(=O)N(CCN1CCN(C2)c1ncccc1Cl)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)c1ncccc1Cl
• InChI: InChI=1S/C13H17ClN4O/c1-16-5-6-17-7-8-18(9-11(17)13(16)19)12-10(14)3-2-4-15-12/h2-4,11H,5-9H2,1H3
• InChIKey: JUAQVVOIFXYPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-chloropyridin-2-yl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(3-chloropyridin-2-yl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(3-chloropyridin-2-yl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.76806
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9963431
• LogD (pH = 7.4): 1.0670899
• Log P: 1.0680633
• Molar Refractivity: 74.9746 cm^3
• Polarizability: 28.49829 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.36
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1