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

• ChemBase ID: 670043
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1nc(cs1)C(C)C)C2
• Canonical SMILES: CC(c1csc(n1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
• InChI: InChI=1S/C14H18N4O3S/c1-7(2)9-6-22-14(17-9)13(21)16-8-3-10-12(20)15-4-11(19)18(10)5-8/h6-8,10H,3-5H2,1-2H3,(H,15,20)(H,16,21)/t8-,10+/m1/s1
• InChIKey: FOLFDWKRRTUQNY-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.486792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5394693
• LogD (pH = 7.4): -0.53978
• Log P: -0.53946507
• Molar Refractivity: 79.3582 cm^3
• Polarizability: 30.415306 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: 0.75
• LOG S: -2.19
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3