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

• ChemBase ID: 474278
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccccc1)C
• InChI: InChI=1S/C18H23N3O4/c1-12(2)10-14-17(23)21-9-8-20(11-15(21)16(22)19-14)18(24)25-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: DHPGITBBWIVLRI-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.3992038
• Molar Refractivity: 90.139 cm^3
• Polarizability: 35.314583 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.018649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3992026
• LogD (pH = 7.4): 1.3991112

供应商提供(Chembridge)

• Log P: 2.49
• LOG S: -2.04
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1