8-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 830133
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: C12CN(C(=O)Cn3c(ncc3)CC)CCN1CCNC2=O
• Canonical SMILES: CCc1nccn1CC(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C14H21N5O2/c1-2-12-15-3-6-18(12)10-13(20)19-8-7-17-5-4-16-14(21)11(17)9-19/h3,6,11H,2,4-5,7-10H2,1H3,(H,16,21)
• InChIKey: NAJPROVRDCJUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[2-(2-ethylimidazol-1-yl)acetyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(2-ethyl-1H-imidazol-1-yl)acetyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2567852
• LogD (pH = 7.4): -1.3736068
• Log P: -1.1972871
• Molar Refractivity: 77.3072 cm^3
• Polarizability: 29.851452 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -2.78
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3