8-[2-(prop-2-en-1-ylsulfanyl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 474944
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: C12CN(C(=O)CSCC=C)CCN1CCNC2=O
• Canonical SMILES: C=CCSCC(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C12H19N3O2S/c1-2-7-18-9-11(16)15-6-5-14-4-3-13-12(17)10(14)8-15/h2,10H,1,3-9H2,(H,13,17)
• InChIKey: KKLLEILZWBZGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(prop-2-en-1-ylsulfanyl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[2-(prop-2-en-1-ylsulfanyl)acetyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(allylthio)acetyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59752464
• LogD (pH = 7.4): -0.5601205
• Log P: -0.55962205
• Molar Refractivity: 72.5813 cm^3
• Polarizability: 28.163311 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -1.94
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4