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

• ChemBase ID: 740837
• Molecular Formular: C20H20FN3O4S
• Molecular Mass: 417.4539032
• Monoisotopic Mass: 417.11585536
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H](NC2=O)Cc2ccccc2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H](Cc2ccccc2)NC(=O)[C@@H]2N1CCN(C2)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C20H20FN3O4S/c21-15-8-4-5-9-18(15)29(27,28)23-10-11-24-17(13-23)19(25)22-16(20(24)26)12-14-6-2-1-3-7-14/h1-9,16-17H,10-13H2,(H,22,25)/t16-,17-/m1/s1
• InChIKey: OTQDLNFFYNIEAS-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.052128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2764264
• LogD (pH = 7.4): 1.2755811
• Log P: 1.2764373
• Molar Refractivity: 103.6496 cm^3
• Polarizability: 40.647655 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: 2.53
• LOG S: -1.51
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3