(3S,9aR)-3-benzyl-8-[(2-fluoro-5-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 547193
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1c(ccc(c1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-15-7-8-18(23)17(11-15)13-25-9-10-26-20(14-25)21(27)24-19(22(26)28)12-16-5-3-2-4-6-16/h2-8,11,19-20H,9-10,12-14H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: USITZVRPVUUVEB-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-benzyl-8-[(2-fluoro-5-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-benzyl-8-[(2-fluoro-5-methylphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-benzyl-8-(2-fluoro-5-methylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.697374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8133367
• LogD (pH = 7.4): 2.6443508
• Log P: 2.6778724
• Molar Refractivity: 105.2822 cm^3
• Polarizability: 40.402782 Å^3
• Polar Surface Area: 52.65 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: 3.63
• LOG S: -1.81
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4