1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 753559
• Molecular Formular: C13H25N3OS
• Molecular Mass: 271.4221
• Monoisotopic Mass: 271.17183344
• SMILES: N1(C(=O)CSC(C)C)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)CSC(C)C
• InChI: InChI=1S/C13H25N3OS/c1-11(2)18-10-13(17)16-7-6-15-5-4-14(3)8-12(15)9-16/h11-12H,4-10H2,1-3H3
• InChIKey: XDAMGRFLTHOAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 2-(isopropylsulfanyl)-1-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethanone
• Synonyms: 2-[(isopropylthio)acetyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.991784
• LogD (pH = 7.4): -0.24693128
• Log P: 0.3504717
• Molar Refractivity: 77.7757 cm^3
• Polarizability: 30.541943 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -2.62
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3