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

• ChemBase ID: 470702
• Molecular Formular: C23H22F3N3O4
• Molecular Mass: 461.4336896
• Monoisotopic Mass: 461.15624086
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C2)C(=O)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2N1CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C23H22F3N3O4/c1-27-18(13-15-5-3-2-4-6-15)22(32)29-12-11-28(14-19(29)21(27)31)20(30)16-7-9-17(10-8-16)33-23(24,25)26/h2-10,18-19H,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: ZGEOTVCGEWMDAH-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.349716
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0331323
• LogD (pH = 7.4): 3.0331326
• Log P: 3.0331326
• Molar Refractivity: 108.3207 cm^3
• Polarizability: 42.16505 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -2.19
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4