8-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 550114
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1c(nc2n1ccs2)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N5O2S/c1-13-2-4-14(5-3-13)18-15(25-8-9-28-20(25)22-18)11-23-6-7-24-16(12-23)19(27)21-10-17(24)26/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,21,27)
• InChIKey: ZQOOCAFJDUDAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.221773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.053553753
• LogD (pH = 7.4): 1.0185235
• Log P: 1.0831617
• Molar Refractivity: 118.049 cm^3
• Polarizability: 41.904293 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.94
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 3