8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 534230
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: C12CN(C(=O)CCn3c(ncc3)CC)CCN1CCNC2=O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C15H23N5O2/c1-2-13-16-4-8-19(13)6-3-14(21)20-10-9-18-7-5-17-15(22)12(18)11-20/h4,8,12H,2-3,5-7,9-11H2,1H3,(H,17,22)
• InChIKey: WHCVGHZJSWTHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[3-(2-ethylimidazol-1-yl)propanoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0474954
• LogD (pH = 7.4): -1.1585232
• Log P: -0.96027434
• Molar Refractivity: 82.0066 cm^3
• Polarizability: 31.68496 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -2.97
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4