(3R,9aR)-8-benzoyl-3-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 660424
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C15H17N3O3/c1-10-14(20)18-8-7-17(9-12(18)13(19)16-10)15(21)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,19)/t10-,12-/m1/s1
• InChIKey: GJAOOXJLUJGNFR-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-8-benzoyl-3-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-8-benzoyl-3-methyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-8-benzoyl-3-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.023955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27798277
• LogD (pH = 7.4): -0.27807298
• Log P: -0.27798152
• Molar Refractivity: 75.7347 cm^3
• Polarizability: 28.902557 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.46
• LOG S: -0.44
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1