(3R,9aR)-3-methyl-8-(4-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 565079
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H](NC2=O)C)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H19N3O4S/c1-10-3-5-12(6-4-10)23(21,22)17-7-8-18-13(9-17)14(19)16-11(2)15(18)20/h3-6,11,13H,7-9H2,1-2H3,(H,16,19)/t11-,13-/m1/s1
• InChIKey: VFCLTPCNZBUVIT-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-3-methyl-8-(4-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-3-methyl-8-(4-methylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-3-methyl-8-[(4-methylphenyl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.51741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.009173361
• LogD (pH = 7.4): -0.009463161
• Log P: -0.009169664
• Molar Refractivity: 83.8554 cm^3
• Polarizability: 33.14861 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: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -0.58
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1