8-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 667582
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: C12CN(C(=O)c3ccc(n4nnnc4)cc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C15H17N7O2/c23-14-13-9-21(8-7-20(13)6-5-16-14)15(24)11-1-3-12(4-2-11)22-10-17-18-19-22/h1-4,10,13H,5-9H2,(H,16,23)
• InChIKey: QNQWIMIQIXOACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[4-(1H-tetrazol-1-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.97456115
• LogD (pH = 7.4): -0.9099592
• Log P: -0.9090697
• Molar Refractivity: 88.4946 cm^3
• Polarizability: 32.716465 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -2.9
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2