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

• ChemBase ID: 511271
• Molecular Formular: C14H15N5O3S
• Molecular Mass: 333.3656
• Monoisotopic Mass: 333.08956037
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)Cc1nc3n(c1)ccs3)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5O3S/c20-11(5-9-7-18-3-4-23-14(18)16-9)17-1-2-19-10(8-17)13(22)15-6-12(19)21/h3-4,7,10H,1-2,5-6,8H2,(H,15,22)
• InChIKey: BMJQPHTTYRAFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6741931
• LogD (pH = 7.4): -1.6610237
• Log P: -1.6607251
• Molar Refractivity: 92.3746 cm^3
• Polarizability: 30.899204 Å^3
• Polar Surface Area: 87.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -3.17
• Polar Surface Area: 87.02 Å^2
• Rotatable Bonds: 2