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

• ChemBase ID: 367209
• Molecular Formular: C19H22F3N3O3
• Molecular Mass: 397.3914896
• Monoisotopic Mass: 397.16132624
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O3/c1-11(2)9-14-18(28)25-8-7-24(10-15(25)16(26)23-14)17(27)12-3-5-13(6-4-12)19(20,21)22/h3-6,11,14-15H,7-10H2,1-2H3,(H,23,26)/t14-,15-/m1/s1
• InChIKey: IRNNFFCPQDFGPC-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.179822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.853969
• LogD (pH = 7.4): 1.8533388
• Log P: 1.8539771
• Molar Refractivity: 95.382 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: -2.86
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2