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

• ChemBase ID: 565951
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O5/c1-12(24)17-19(26)23-10-9-22(11-15(23)18(25)21-17)20(27)28-16-8-4-6-13-5-2-3-7-14(13)16/h2-8,12,15,17,24H,9-11H2,1H3,(H,21,25)/t12-,15-,17+/m1/s1
• InChIKey: OQOIJHRDQUDOHC-VMGRFDJRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.579806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5042322
• LogD (pH = 7.4): 0.5039812
• Log P: 0.50423545
• Molar Refractivity: 98.8781 cm^3
• Polarizability: 39.72955 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -1.82
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3