2-methyl-8-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 565397
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H18N4O2S2/c1-18-4-5-19-6-7-20(9-12(19)16(18)22)15(21)11-10-24-14(17-11)13-3-2-8-23-13/h2-3,8,10,12H,4-7,9H2,1H3
• InChIKey: LSRWJVGSLWVEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 2-methyl-8-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 2-methyl-8-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.71087
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0746114
• LogD (pH = 7.4): 1.123089
• Log P: 1.1237434
• Molar Refractivity: 103.2843 cm^3
• Polarizability: 35.981087 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.67
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2