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

• ChemBase ID: 852253
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccccc1
• InChI: InChI=1S/C15H17N3O4/c1-10-14(20)18-8-7-17(9-12(18)13(19)16-10)15(21)22-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,19)/t10-,12-/m1/s1
• InChIKey: HVYQUUCUCYZTQO-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.879815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14509201
• LogD (pH = 7.4): 0.14496619
• Log P: 0.14509362
• Molar Refractivity: 76.4654 cm^3
• Polarizability: 29.823086 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -1.04
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2