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

• ChemBase ID: 670997
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)OCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c27-21-20-13-25(23(29)31-15-18-9-5-2-6-10-18)11-12-26(20)22(28)19(24-21)16-30-14-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2,(H,24,27)/t19-,20+/m0/s1
• InChIKey: VLJWMOGRBCQLGP-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.716928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5322956
• LogD (pH = 7.4): 1.5321125
• Log P: 1.532298
• Molar Refractivity: 112.2079 cm^3
• Polarizability: 43.75902 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -3.46
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7