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

• ChemBase ID: 759072
• Molecular Formular: C23H22F3N3O4S
• Molecular Mass: 493.4986896
• Monoisotopic Mass: 493.12831186
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](CSCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C23H22F3N3O4S/c24-23(25,26)33-17-8-6-16(7-9-17)21(31)28-10-11-29-19(12-28)20(30)27-18(22(29)32)14-34-13-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,27,30)/t18-,19+/m0/s1
• InChIKey: HDUAXPDRWHDXDS-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.731823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.209384
• LogD (pH = 7.4): 3.2092073
• Log P: 3.2093863
• Molar Refractivity: 115.8441 cm^3
• Polarizability: 45.226948 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -4.34
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6