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

• ChemBase ID: 464190
• Molecular Formular: C22H20F3N3O3
• Molecular Mass: 431.4077096
• Monoisotopic Mass: 431.14567618
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccccc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N3O3/c23-22(24,25)16-8-6-15(7-9-16)20(30)27-10-11-28-18(13-27)19(29)26-17(21(28)31)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,26,29)/t17-,18+/m0/s1
• InChIKey: MKRANLYCPPXGQH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-benzyl-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-benzyl-8-[4-(trifluoromethyl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-benzyl-8-[4-(trifluoromethyl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.095026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2561834
• LogD (pH = 7.4): 2.2554176
• Log P: 2.2561934
• Molar Refractivity: 106.3274 cm^3
• Polarizability: 39.588493 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.34
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3