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

• ChemBase ID: 787775
• Molecular Formular: C13H17N9O2
• Molecular Mass: 331.33318
• Monoisotopic Mass: 331.15052083
• SMILES: c1(c(C(=O)N2CC3C(=O)N(CCN3CC2)C)cn[nH]1)n1nnnc1
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cn[nH]c1n1cnnn1
• InChI: InChI=1S/C13H17N9O2/c1-19-2-3-20-4-5-21(7-10(20)13(19)24)12(23)9-6-14-16-11(9)22-8-15-17-18-22/h6,8,10H,2-5,7H2,1H3,(H,14,16)
• InChIKey: BDKSGPIEZCELAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.449124
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.380269
• LogD (pH = 7.4): -2.2938662
• Log P: -2.2919188
• Molar Refractivity: 86.332 cm^3
• Polarizability: 30.839138 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.38
• LOG S: -2.6
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 2