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

• ChemBase ID: 583070
• Molecular Formular: C14H18N4O3S2
• Molecular Mass: 354.44772
• Monoisotopic Mass: 354.08203246
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C14H18N4O3S2/c1-2-22-14-17-9(7-23-14)4-11(19)16-8-3-10-13(21)15-5-12(20)18(10)6-8/h7-8,10H,2-6H2,1H3,(H,15,21)(H,16,19)/t8-,10+/m1/s1
• InChIKey: BNWFXHYHCRFNIO-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.600367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3604096
• LogD (pH = 7.4): -0.3606321
• Log P: -0.3603894
• Molar Refractivity: 86.7975 cm^3
• Polarizability: 33.75198 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -2.99
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5