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

• ChemBase ID: 655912
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CN(C2=O)C)CC1)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H21N3O5S/c1-11-4-5-14(13(8-11)24-3)25(22,23)18-6-7-19-12(9-18)16(21)17(2)10-15(19)20/h4-5,8,12H,6-7,9-10H2,1-3H3
• InChIKey: GYHDBGDVELUHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methoxy-4-methylbenzenesulfonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(2-methoxy-4-methylbenzenesulfonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(2-methoxy-4-methylphenyl)sulfonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.01737
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5119291
• LogD (pH = 7.4): -0.5119291
• Log P: -0.5119291
• Molar Refractivity: 90.7214 cm^3
• Polarizability: 35.70185 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -2.93
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 2