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

• ChemBase ID: 579929
• Molecular Formular: C21H22ClN3O4S
• Molecular Mass: 447.93508
• Monoisotopic Mass: 447.10195488
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)Cc2ccc(Cl)cc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O4S/c1-14-2-8-17(9-3-14)30(28,29)24-10-11-25-19(13-24)20(26)23-18(21(25)27)12-15-4-6-16(22)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: SCLLRPDHDZKXEG-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.010077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2511895
• LogD (pH = 7.4): 2.2502584
• Log P: 2.2512014
• Molar Refractivity: 113.2792 cm^3
• Polarizability: 44.585518 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: 3.6
• LOG S: -2.71
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3