2-methyl-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 325422
• Molecular Formular: C14H17N7O2
• Molecular Mass: 315.33048
• Monoisotopic Mass: 315.14437282
• SMILES: n12c(nnn1)ccc(C(=O)N1CC3C(=O)N(CCN3CC1)C)c2
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C14H17N7O2/c1-18-4-5-19-6-7-20(9-11(19)14(18)23)13(22)10-2-3-12-15-16-17-21(12)8-10/h2-3,8,11H,4-7,9H2,1H3
• InChIKey: JMSNNDYBGAGFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 2-methyl-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 2-methyl-8-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.712803
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9596831
• LogD (pH = 7.4): -0.89403576
• Log P: -0.89313126
• Molar Refractivity: 94.5492 cm^3
• Polarizability: 30.486605 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.05
• LOG S: -2.86
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 1