8-[2-(diethylamino)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 563999
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N1CCN2C(C1)C(=O)NCC2=O)CC
• InChI: InChI=1S/C13H22N4O3/c1-3-15(4-2)9-12(19)16-5-6-17-10(8-16)13(20)14-7-11(17)18/h10H,3-9H2,1-2H3,(H,14,20)
• InChIKey: DTRGMJFAIZCWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(diethylamino)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[2-(diethylamino)acetyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(diethylamino)acetyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.551898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6069136
• LogD (pH = 7.4): -2.838384
• Log P: -2.095806
• Molar Refractivity: 73.4965 cm^3
• Polarizability: 28.4412 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.67
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4