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

• ChemBase ID: 541486
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1c(nccc1)SC)C2
• Canonical SMILES: CSc1ncccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C14H16N4O3S/c1-22-14-9(3-2-4-15-14)12(20)17-8-5-10-13(21)16-6-11(19)18(10)7-8/h2-4,8,10H,5-7H2,1H3,(H,16,21)(H,17,20)/t8-,10-/m0/s1
• InChIKey: XKTCVZCYMLJPHG-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.59962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94597846
• LogD (pH = 7.4): -0.94593924
• Log P: -0.9456928
• Molar Refractivity: 81.7952 cm^3
• Polarizability: 31.11696 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.81
• LOG S: -1.3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3