N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 614904
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1[nH]ccc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C13H16N4O3/c1-16-7-11(18)17-6-8(5-10(17)13(16)20)15-12(19)9-3-2-4-14-9/h2-4,8,10,14H,5-7H2,1H3,(H,15,19)/t8-,10-/m0/s1
• InChIKey: BJZLLELBQOPUGH-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1H-pyrrole-2-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7271339
• LogD (pH = 7.4): -1.7271339
• Log P: -1.7271338
• Molar Refractivity: 70.4127 cm^3
• Polarizability: 26.671673 Å^3
• Polar Surface Area: 85.51 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: -1.65
• LOG S: -1.12
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2