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

• ChemBase ID: 731010
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(CC2)Cc1ccccc1
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O2/c1-11-15(20)18-8-7-17(10-13(18)14(19)16-11)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,19)/t11-,13-/m1/s1
• InChIKey: ZPQHNSWCOIKLCE-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.416198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2274925
• LogD (pH = 7.4): 0.19326885
• Log P: 0.36542282
• Molar Refractivity: 75.4056 cm^3
• Polarizability: 29.389383 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: 0.73
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2