N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 690716
• Molecular Formular: C14H18N4O4
• Molecular Mass: 306.31712
• Monoisotopic Mass: 306.13280508
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1cc(no1)C(C)C)C2
• Canonical SMILES: CC(c1noc(c1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
• InChI: InChI=1S/C14H18N4O4/c1-7(2)9-4-11(22-17-9)14(21)16-8-3-10-13(20)15-5-12(19)18(10)6-8/h4,7-8,10H,3,5-6H2,1-2H3,(H,15,20)(H,16,21)/t8-,10+/m1/s1
• InChIKey: WLWHGLWUSDVSHV-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-isopropyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-isopropylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.323919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2912626
• LogD (pH = 7.4): -1.2917144
• Log P: -1.2912562
• Molar Refractivity: 75.9921 cm^3
• Polarizability: 28.635061 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -2.62
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 3