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

• ChemBase ID: 464234
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)10-14-18(24)21-9-8-20(11-15(21)16(22)19-14)17(23)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: WBAPBPMNROZUIC-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.154091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9761277
• LogD (pH = 7.4): 0.97606087
• Log P: 0.97612864
• Molar Refractivity: 89.4083 cm^3
• Polarizability: 34.40275 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -1.66
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2