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

• ChemBase ID: 334739
• Molecular Formular: C15H19N3O6S
• Molecular Mass: 369.39286
• Monoisotopic Mass: 369.09945634
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CNC2=O)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C15H19N3O6S/c1-23-12-4-3-10(7-13(12)24-2)25(21,22)17-5-6-18-11(9-17)15(20)16-8-14(18)19/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,16,20)
• InChIKey: MJKPWSFYBHOJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.239626
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4067048
• LogD (pH = 7.4): -1.407254
• Log P: -1.4066979
• Molar Refractivity: 87.2467 cm^3
• Polarizability: 34.68058 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -3.48