8-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 362825
• Molecular Formular: C15H18N4O3S2
• Molecular Mass: 366.45842
• Monoisotopic Mass: 366.08203246
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCNC2=O)c1cc2sc(nc2cc1)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)S(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C15H18N4O3S2/c1-10-17-12-3-2-11(8-14(12)23-10)24(21,22)19-7-6-18-5-4-16-15(20)13(18)9-19/h2-3,8,13H,4-7,9H2,1H3,(H,16,20)
• InChIKey: NUFWTIUBAFNKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.20356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.063383155
• LogD (pH = 7.4): 0.07207445
• Log P: 0.07218708
• Molar Refractivity: 90.1506 cm^3
• Polarizability: 36.879585 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: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.34
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 1