8-(2,3,5,6-tetramethylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 613553
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CNC2=O)CC1)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)S(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H23N3O4S/c1-10-7-11(2)13(4)16(12(10)3)25(23,24)19-5-6-20-14(9-19)17(22)18-8-15(20)21/h7,14H,5-6,8-9H2,1-4H3,(H,18,22)
• InChIKey: BVBTVOBLTDUFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3,5,6-tetramethylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(2,3,5,6-tetramethylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(2,3,5,6-tetramethylphenyl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.058234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9623292
• LogD (pH = 7.4): 0.96224576
• Log P: 0.9623303
• Molar Refractivity: 94.4851 cm^3
• Polarizability: 36.58809 Å^3
• Polar Surface Area: 86.79 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: 2.35
• LOG S: -3.87
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1