8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 448682
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c1(c2cc(no2)C(=O)N2CC3C(=O)N(CCN3CC2)C)c(n(nc1)C)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C17H22N6O3/c1-11-12(9-18-21(11)3)15-8-13(19-26-15)16(24)23-7-6-22-5-4-20(2)17(25)14(22)10-23/h8-9,14H,4-7,10H2,1-3H3
• InChIKey: UKNVMCVGYNPRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.71084
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.82326096
• LogD (pH = 7.4): -0.7783776
• Log P: -0.7777744
• Molar Refractivity: 106.5932 cm^3
• Polarizability: 36.51059 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.25
• LOG S: -3.34
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 2