(7R,9aR)-N-benzyl-6,9-dioxo-7-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 313902
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(C(=O)NCc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-12(2)15-17(24)22-9-8-21(11-14(22)16(23)20-15)18(25)19-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,25)(H,20,23)/t14-,15-/m1/s1
• InChIKey: IXHPWPAFVBBYSQ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,9aR)-N-benzyl-6,9-dioxo-7-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: (7R,9aR)-N-benzyl-7-isopropyl-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: (7R,9aR)-N-benzyl-7-isopropyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.153713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36994204
• LogD (pH = 7.4): 0.36987507
• Log P: 0.3699429
• Molar Refractivity: 92.2458 cm^3
• Polarizability: 35.76205 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -1.44
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2