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

• ChemBase ID: 328320
• Molecular Formular: C19H22F3N3O3
• Molecular Mass: 397.3914896
• Monoisotopic Mass: 397.16132624
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O3/c1-3-11(2)15-18(28)25-9-8-24(10-14(25)16(26)23-15)17(27)12-4-6-13(7-5-12)19(20,21)22/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,23,26)/t11-,14+,15-/m0/s1
• InChIKey: FYKTYCCJQBICMV-GLQYFDAESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.143704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.931922
• LogD (pH = 7.4): 1.9312373
• Log P: 1.9319308
• Molar Refractivity: 95.305 cm^3
• Polarizability: 35.604393 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: 2.93
• LOG S: -2.93
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2