2-methyl-8-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 436683
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1oc(Sc2ncn[nH]2)cc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C15H20N6O2S/c1-19-4-6-21-7-5-20(9-12(21)14(19)22)8-11-2-3-13(23-11)24-15-16-10-17-18-15/h2-3,10,12H,4-9H2,1H3,(H,16,17,18)
• InChIKey: UVIVEBIJUXJVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 2-methyl-8-{[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 2-methyl-8-{[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]methyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.6368575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0781285
• LogD (pH = 7.4): -0.21258849
• Log P: -0.16170101
• Molar Refractivity: 92.7904 cm^3
• Polarizability: 35.211678 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -3.65
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 4