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

• ChemBase ID: 709896
• Molecular Formular: C21H22ClN3O4S
• Molecular Mass: 447.93508
• Monoisotopic Mass: 447.10195488
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(S(=O)(=O)c1ccc(cc1)Cl)C2
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C21H22ClN3O4S/c1-23-18(13-15-5-3-2-4-6-15)21(27)25-12-11-24(14-19(25)20(23)26)30(28,29)17-9-7-16(22)8-10-17/h2-10,18-19H,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: SYCTWCITUWGTQR-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-benzyl-8-(4-chlorobenzenesulfonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-benzyl-8-(4-chlorobenzenesulfonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-benzyl-8-[(4-chlorophenyl)sulfonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.979677
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9614561
• LogD (pH = 7.4): 1.9614561
• Log P: 1.9614561
• Molar Refractivity: 113.1347 cm^3
• Polarizability: 44.668526 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.84
• LOG S: -1.45
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3