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

• ChemBase ID: 493418
• Molecular Formular: C17H22ClN3O4S
• Molecular Mass: 399.89228
• Monoisotopic Mass: 399.10195488
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H](NC2=O)CC(C)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H22ClN3O4S/c1-11(2)9-14-17(23)21-8-7-20(10-15(21)16(22)19-14)26(24,25)13-5-3-12(18)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: WKDLJLASXNMNEQ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-8-(4-chlorobenzenesulfonyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-8-(4-chlorobenzenesulfonyl)-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-8-[(4-chlorophenyl)sulfonyl]-3-isobutyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.071978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3355535
• LogD (pH = 7.4): 1.3347459
• Log P: 1.3355638
• Molar Refractivity: 97.2926 cm^3
• Polarizability: 38.81223 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -1.89
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2