(7S,9aR)-7-benzyl-N-(3-fluorophenyl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 328627
• Molecular Formular: C22H23FN4O3
• Molecular Mass: 410.4414232
• Monoisotopic Mass: 410.17541884
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C(=O)Nc1cc(F)ccc1)C2
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H23FN4O3/c1-25-18(12-15-6-3-2-4-7-15)21(29)27-11-10-26(14-19(27)20(25)28)22(30)24-17-9-5-8-16(23)13-17/h2-9,13,18-19H,10-12,14H2,1H3,(H,24,30)/t18-,19+/m0/s1
• InChIKey: QTUDTSDHYLCJGB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9aR)-7-benzyl-N-(3-fluorophenyl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: (7S,9aR)-7-benzyl-N-(3-fluorophenyl)-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: (7S,9aR)-7-benzyl-N-(3-fluorophenyl)-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.858011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7982473
• LogD (pH = 7.4): 1.7982459
• Log P: 1.7982473
• Molar Refractivity: 109.9281 cm^3
• Polarizability: 41.341385 Å^3
• Polar Surface Area: 72.96 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: 3.1
• LOG S: -2.88
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3