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

• ChemBase ID: 505895
• Molecular Formular: C23H24ClN3O5
• Molecular Mass: 457.90676
• Monoisotopic Mass: 457.14044856
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O5/c1-15(31-14-16-5-3-2-4-6-16)20-22(29)27-12-11-26(13-19(27)21(28)25-20)23(30)32-18-9-7-17(24)8-10-18/h2-10,15,19-20H,11-14H2,1H3,(H,25,28)/t15-,19-,20+/m1/s1
• InChIKey: SIYQDQDGXDEXSX-YSGRDPCXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.294349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4863968
• LogD (pH = 7.4): 2.4859126
• Log P: 2.486403
• Molar Refractivity: 116.5965 cm^3
• Polarizability: 45.646015 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: 3.85
• LOG S: -3.68
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6