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

• ChemBase ID: 466527
• Molecular Formular: C15H18FN3O4S
• Molecular Mass: 355.3845232
• Monoisotopic Mass: 355.10020529
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CC)CC1)c1c(F)cccc1
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C15H18FN3O4S/c1-2-11-15(21)19-8-7-18(9-12(19)14(20)17-11)24(22,23)13-6-4-3-5-10(13)16/h3-6,11-12H,2,7-9H2,1H3,(H,17,20)/t11-,12+/m0/s1
• InChIKey: ZDPMNVQPINLGSE-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.933227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14261909
• LogD (pH = 7.4): 0.14150798
• Log P: 0.14263327
• Molar Refractivity: 83.5546 cm^3
• Polarizability: 32.989758 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -0.49
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1