8-(1,3-benzothiazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 398915
• Molecular Formular: C15H14N4O3S
• Molecular Mass: 330.36166
• Monoisotopic Mass: 330.07866133
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cc3ncsc3cc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C15H14N4O3S/c20-13-6-16-14(21)11-7-18(3-4-19(11)13)15(22)9-1-2-12-10(5-9)17-8-23-12/h1-2,5,8,11H,3-4,6-7H2,(H,16,21)
• InChIKey: ARUKIWFEAKQTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(1,3-benzothiazole-5-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-(1,3-benzothiazol-5-ylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.807931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70654446
• LogD (pH = 7.4): -0.70667046
• Log P: -0.70651984
• Molar Refractivity: 82.3115 cm^3
• Polarizability: 32.379368 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.05
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 1