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

• ChemBase ID: 543028
• Molecular Formular: C21H19ClFN3O4
• Molecular Mass: 431.8446632
• Monoisotopic Mass: 431.104812
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)OC(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H19ClFN3O4/c22-14-3-1-13(2-4-14)11-17-20(28)26-10-9-25(12-18(26)19(27)24-17)21(29)30-16-7-5-15(23)6-8-16/h1-8,17-18H,9-12H2,(H,24,27)/t17-,18+/m0/s1
• InChIKey: AOUCYEPAHNPXLC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.841363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.548149
• LogD (pH = 7.4): 2.5467768
• Log P: 2.5481665
• Molar Refractivity: 106.1056 cm^3
• Polarizability: 41.003605 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: 3.45
• LOG S: -3.62
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4