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

• ChemBase ID: 540765
• Molecular Formular: C22H22FN3O5
• Molecular Mass: 427.4255832
• Monoisotopic Mass: 427.15434904
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O5/c1-30-16-6-2-14(3-7-16)12-18-21(28)26-11-10-25(13-19(26)20(27)24-18)22(29)31-17-8-4-15(23)5-9-17/h2-9,18-19H,10-13H2,1H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: ASTZFBCXVJYAJG-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.374929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7864455
• LogD (pH = 7.4): 1.7860433
• Log P: 1.7864506
• Molar Refractivity: 107.764 cm^3
• Polarizability: 41.623917 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -2.73
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4