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

• ChemBase ID: 853444
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1sccc1)C2)C(C)C
• Canonical SMILES: O=C(c1cccs1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C15H19N3O3S/c1-8(2)12-15(21)18-7-9(6-10(18)13(19)17-12)16-14(20)11-4-3-5-22-11/h3-5,8-10,12H,6-7H2,1-2H3,(H,16,20)(H,17,19)/t9-,10-,12-/m0/s1
• InChIKey: LJKMQIAFERTCHJ-NHCYSSNCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.801636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4184439
• LogD (pH = 7.4): 0.41829324
• Log P: 0.4184458
• Molar Refractivity: 81.2591 cm^3
• Polarizability: 31.311213 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.05
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2