4-fluorophenyl (7S,9aR)-7-[(2S)-butan-2-yl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 842687
• Molecular Formular: C18H22FN3O4
• Molecular Mass: 363.3833832
• Monoisotopic Mass: 363.15943442
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O4/c1-3-11(2)15-17(24)22-9-8-21(10-14(22)16(23)20-15)18(25)26-13-6-4-12(19)5-7-13/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,20,23)/t11-,14+,15-/m0/s1
• InChIKey: FKIWAXKEDZDLBM-GLQYFDAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorophenyl (7S,9aR)-7-[(2S)-butan-2-yl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: 4-fluorophenyl (7S,9aR)-7-[(2S)-butan-2-yl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: 4-fluorophenyl (7S,9aR)-7-[(1S)-1-methylpropyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.521701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6198558
• LogD (pH = 7.4): 1.6195688
• Log P: 1.6198595
• Molar Refractivity: 90.2784 cm^3
• Polarizability: 35.05645 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -2.32
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3