8-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 560550
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C16H16N6O3/c23-14-9-17-15(24)13-10-20(6-7-21(13)14)16(25)12-8-18-19-22(12)11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,17,24)
• InChIKey: GEGBEDDIKSHKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.802842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2218041
• LogD (pH = 7.4): -1.2219541
• Log P: -1.221802
• Molar Refractivity: 87.837 cm^3
• Polarizability: 33.303017 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -2.94
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 2