8-[3-(1,3-benzothiazol-2-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 403590
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)NCC2=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4O3S/c22-15(6-5-14-19-11-3-1-2-4-13(11)25-14)20-7-8-21-12(10-20)17(24)18-9-16(21)23/h1-4,12H,5-10H2,(H,18,24)
• InChIKey: RLUVFTPJLLQYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.053101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41627985
• LogD (pH = 7.4): -0.41626206
• Log P: -0.41617525
• Molar Refractivity: 90.3893 cm^3
• Polarizability: 36.249157 Å^3
• Polar Surface Area: 82.61 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: 0.39
• LOG S: -2.15
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3