(7R,9aR)-7-benzyl-N-(3-fluorophenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 774020
• Molecular Formular: C21H21FN4O3
• Molecular Mass: 396.4148432
• Monoisotopic Mass: 396.15976877
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H21FN4O3/c22-15-7-4-8-16(12-15)23-21(29)25-9-10-26-18(13-25)19(27)24-17(20(26)28)11-14-5-2-1-3-6-14/h1-8,12,17-18H,9-11,13H2,(H,23,29)(H,24,27)/t17-,18-/m1/s1
• InChIKey: DRCTWUGWQOWTKQ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,9aR)-7-benzyl-N-(3-fluorophenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: (7R,9aR)-7-benzyl-N-(3-fluorophenyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: (7R,9aR)-7-benzyl-N-(3-fluorophenyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.0314 cm^3
• Polarizability: 39.509712 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.412048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5745666
• LogD (pH = 7.4): 1.5741972
• Log P: 1.5745714

供应商提供(Chembridge)

• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -2.63