N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 503817
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1cc3scnc3cc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H16N4O3S/c1-19-7-14(21)20-6-10(5-12(20)16(19)23)18-15(22)9-2-3-11-13(4-9)24-8-17-11/h2-4,8,10,12H,5-7H2,1H3,(H,18,22)/t10-,12-/m0/s1
• InChIKey: SFPMSNMJJPWAAA-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5868675
• LogD (pH = 7.4): -0.58679396
• Log P: -0.586793
• Molar Refractivity: 86.8471 cm^3
• Polarizability: 34.211853 Å^3
• Polar Surface Area: 82.61 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: -1.29
• LOG S: -1.92
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2