5-chloro-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 550236
• Molecular Formular: C14H19ClN4O2
• Molecular Mass: 310.77926
• Monoisotopic Mass: 310.11965355
• SMILES: c1(C(=O)N2CC3N(CC2)CCN(C3)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C14H19ClN4O2/c1-17-2-3-18-4-5-19(9-11(18)8-17)14(21)12-6-10(15)7-16-13(12)20/h6-7,11H,2-5,8-9H2,1H3,(H,16,20)
• InChIKey: JKZMPDAZLMEBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-chloro-3-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.257663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8791332
• LogD (pH = 7.4): -1.1315829
• Log P: -0.6973173
• Molar Refractivity: 82.2218 cm^3
• Polarizability: 31.20036 Å^3
• Polar Surface Area: 55.89 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: 0.09
• LOG S: -2.86
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 1