8-(4-butylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 632084
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CNC2=O)CC1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)S(=O)(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C17H23N3O4S/c1-2-3-4-13-5-7-14(8-6-13)25(23,24)19-9-10-20-15(12-19)17(22)18-11-16(20)21/h5-8,15H,2-4,9-12H2,1H3,(H,18,22)
• InChIKey: XZHBCXHYIIBPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-butylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(4-butylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(4-butylphenyl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75576913
• LogD (pH = 7.4): 0.7555362
• Log P: 0.7557721
• Molar Refractivity: 93.1645 cm^3
• Polarizability: 36.806553 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.03
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4