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

• ChemBase ID: 845439
• Molecular Formular: C22H19ClF3N3O4
• Molecular Mass: 481.8521696
• Monoisotopic Mass: 481.10161844
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H19ClF3N3O4/c23-15-5-1-13(2-6-15)11-17-21(32)29-10-9-28(12-18(29)19(30)27-17)20(31)14-3-7-16(8-4-14)33-22(24,25)26/h1-8,17-18H,9-12H2,(H,27,30)/t17-,18+/m0/s1
• InChIKey: LYFDGLXMIHSWSK-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.129909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.413492
• LogD (pH = 7.4): 3.4127853
• Log P: 3.413501
• Molar Refractivity: 108.2288 cm^3
• Polarizability: 42.310474 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -3.75
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4