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

• ChemBase ID: 501675
• Molecular Formular: C15H14N4O3S
• Molecular Mass: 330.36166
• Monoisotopic Mass: 330.07866133
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1nc3c(s1)cccc3)C2
• Canonical SMILES: O=C1NCC(=O)N2[C@H]1C[C@H](C2)NC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H14N4O3S/c20-12-6-16-13(21)10-5-8(7-19(10)12)17-14(22)15-18-9-3-1-2-4-11(9)23-15/h1-4,8,10H,5-7H2,(H,16,21)(H,17,22)/t8-,10+/m1/s1
• InChIKey: IFHACQJCYWMDRZ-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1,3-benzothiazole-2-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1,3-benzothiazole-2-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1,3-benzothiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6594095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.432927
• LogD (pH = 7.4): -0.43313587
• Log P: -0.43292418
• Molar Refractivity: 81.4276 cm^3
• Polarizability: 32.39997 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.39
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2