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

• ChemBase ID: 432837
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-16(30-15-17-8-4-2-5-9-17)20-22(28)26-13-12-25(14-19(26)21(27)24-20)23(29)31-18-10-6-3-7-11-18/h2-11,16,19-20H,12-15H2,1H3,(H,24,27)/t16-,19-,20+/m1/s1
• InChIKey: JGFVSZAMGSKOFM-AHRSYUTCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.654795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8823556
• LogD (pH = 7.4): 1.8821443
• Log P: 1.8823583
• Molar Refractivity: 111.7917 cm^3
• Polarizability: 43.742157 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: 2.99
• LOG S: -2.96
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6