8-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 579106
• Molecular Formular: C16H17N7O3
• Molecular Mass: 355.35128
• Monoisotopic Mass: 355.13928744
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N7O3/c24-13-8-17-16(26)12-9-21(6-7-22(12)13)14(25)10-23-19-15(18-20-23)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,26)
• InChIKey: QQXXIQRGWXFRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(5-phenyl-2H-tetrazol-2-yl)acetyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.046424
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.60940325
• LogD (pH = 7.4): -0.60949165
• Log P: -0.60940206
• Molar Refractivity: 112.6474 cm^3
• Polarizability: 34.506428 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.49
• LOG S: -2.21
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 3