(3R,9aR)-3-[(benzylsulfanyl)methyl]-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 430666
• Molecular Formular: C25H26FN5O2S
• Molecular Mass: 479.5696432
• Monoisotopic Mass: 479.17912432
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C25H26FN5O2S/c26-20-7-4-8-21(11-20)31-14-19(12-27-31)13-29-9-10-30-23(15-29)24(32)28-22(25(30)33)17-34-16-18-5-2-1-3-6-18/h1-8,11-12,14,22-23H,9-10,13,15-17H2,(H,28,32)/t22-,23+/m0/s1
• InChIKey: ZDVBHTOSNRXZST-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.896388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8119743
• LogD (pH = 7.4): 2.6189492
• Log P: 2.6501997
• Molar Refractivity: 131.0228 cm^3
• Polarizability: 50.621067 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.34
• LOG S: -3.55
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7