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

• ChemBase ID: 464199
• Molecular Formular: C13H15Cl2N3O3S
• Molecular Mass: 364.2475
• Monoisotopic Mass: 363.02111772
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCNC2=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C1NCCN2C1CN(CC2)S(=O)(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H15Cl2N3O3S/c14-9-1-2-12(10(15)7-9)22(20,21)18-6-5-17-4-3-16-13(19)11(17)8-18/h1-2,7,11H,3-6,8H2,(H,16,19)
• InChIKey: SXJJXMXDQZXRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,4-dichlorobenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(2,4-dichlorobenzenesulfonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(2,4-dichlorophenyl)sulfonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.00918
• LogD (pH = 7.4): 1.0168768
• Log P: 1.0169858
• Molar Refractivity: 84.2488 cm^3
• Polarizability: 33.715557 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.84
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1