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

• ChemBase ID: 425606
• Molecular Formular: C22H23F2N3O2
• Molecular Mass: 399.4337264
• Monoisotopic Mass: 399.17583343
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3O2/c1-25-19(12-15-5-3-2-4-6-15)22(29)27-10-9-26(14-20(27)21(25)28)13-16-7-8-17(23)18(24)11-16/h2-8,11,19-20H,9-10,12-14H2,1H3/t19-,20+/m0/s1
• InChIKey: KJFLXTDMXLRSSR-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.610075
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0332549
• LogD (pH = 7.4): 2.519251
• Log P: 2.5308292
• Molar Refractivity: 105.3541 cm^3
• Polarizability: 40.178005 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.95
• LOG S: -0.92
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4