8-(4-ethoxy-3-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 764436
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCNC2=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)S(=O)(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C16H23N3O4S/c1-3-23-15-5-4-13(10-12(15)2)24(21,22)19-9-8-18-7-6-17-16(20)14(18)11-19/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,17,20)
• InChIKey: BNSXXFVCMADJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-ethoxy-3-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(4-ethoxy-3-methylbenzenesulfonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(4-ethoxy-3-methylphenyl)sulfonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.293564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5112872
• LogD (pH = 7.4): 0.52132434
• Log P: 0.52145445
• Molar Refractivity: 90.8922 cm^3
• Polarizability: 35.946507 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.83
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3