naphthalen-1-yl (7R,9aR)-7-benzyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 847896
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1)Oc1cccc2c1cccc2
• InChI: InChI=1S/C25H23N3O4/c29-23-21-16-27(25(31)32-22-12-6-10-18-9-4-5-11-19(18)22)13-14-28(21)24(30)20(26-23)15-17-7-2-1-3-8-17/h1-12,20-21H,13-16H2,(H,26,29)/t20-,21-/m1/s1
• InChIKey: WNKHUGMNQDMUBU-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.990259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7908955
• LogD (pH = 7.4): 2.790798
• Log P: 2.7908967
• Molar Refractivity: 117.5346 cm^3
• Polarizability: 46.837788 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: 3.62
• LOG S: -3.25
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4