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

• ChemBase ID: 671631
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-19-18-14-24(21(28)22-16-9-5-2-6-10-16)11-12-25(18)20(27)17(23-19)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,28)(H,23,26)/t17-,18+/m0/s1
• InChIKey: UIJPPFBUYLFPHW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9aR)-7-benzyl-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: (7S,9aR)-7-benzyl-6,9-dioxo-N-phenyl-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: (7S,9aR)-7-benzyl-6,9-dioxo-N-phenyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.07839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4318683
• LogD (pH = 7.4): 1.4317887
• Log P: 1.4318694
• Molar Refractivity: 104.815 cm^3
• Polarizability: 39.801548 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: 1.91
• LOG S: -2.35
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3