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

• ChemBase ID: 786000
• Molecular Formular: C22H22FN3O5
• Molecular Mass: 427.4255832
• Monoisotopic Mass: 427.15434904
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O5/c23-16-6-8-17(9-7-16)31-22(29)25-10-11-26-19(12-25)20(27)24-18(21(26)28)14-30-13-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,24,27)/t18-,19+/m0/s1
• InChIKey: GWRGYJWAQIHXEB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.209716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6084777
• LogD (pH = 7.4): 1.6078894
• Log P: 1.6084852
• Molar Refractivity: 107.5893 cm^3
• Polarizability: 41.636604 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -3.2
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6