8-(thian-4-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 314848
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: C12CN(CCN1CCNC2=O)C1CCSCC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C1CCSCC1
• InChI: InChI=1S/C12H21N3OS/c16-12-11-9-15(10-1-7-17-8-2-10)6-5-14(11)4-3-13-12/h10-11H,1-9H2,(H,13,16)
• InChIKey: JKCITMHRRBUMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(thian-4-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(thian-4-yl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(tetrahydro-2H-thiopyran-4-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.56
• LOG S: -1.54
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -2.9450746
• LogD (pH = 7.4): -1.1767596
• Log P: -0.17490262
• Molar Refractivity: 71.0711 cm^3
• Polarizability: 27.970434 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.416683
• H Acceptors: 3
• H Donor: 1