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

• ChemBase ID: 847584
• Molecular Formular: C17H22FN3O4S
• Molecular Mass: 383.4376832
• Monoisotopic Mass: 383.13150542
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H](NC2=O)CC(C)C)CC1)c1c(F)cccc1
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccccc1F)C
• InChI: InChI=1S/C17H22FN3O4S/c1-11(2)9-13-17(23)21-8-7-20(10-14(21)16(22)19-13)26(24,25)15-6-4-3-5-12(15)18/h3-6,11,13-14H,7-10H2,1-2H3,(H,19,22)/t13-,14-/m1/s1
• InChIKey: MJDFQFVDWZKZEX-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.084794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.874211
• LogD (pH = 7.4): 0.8734269
• Log P: 0.874221
• Molar Refractivity: 92.7042 cm^3
• Polarizability: 36.63194 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -1.52
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2