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

• ChemBase ID: 485626
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
• InChI: InChI=1S/C12H17N3O3/c1-7(2)3-10(16)14-8-4-9-12(18)13-5-11(17)15(9)6-8/h3,8-9H,4-6H2,1-2H3,(H,13,18)(H,14,16)/t8-,9+/m1/s1
• InChIKey: YKTYOQVUPCUIOJ-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.458339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4185815
• LogD (pH = 7.4): -1.4186138
• Log P: -1.4185802
• Molar Refractivity: 64.8124 cm^3
• Polarizability: 24.835115 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.55
• LOG S: -1.88
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2