N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 619217
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N[C@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H22N4O4/c1-4-20-10(2)5-6-12(16(20)24)15(23)18-11-7-13-17(25)19(3)9-14(22)21(13)8-11/h5-6,11,13H,4,7-9H2,1-3H3,(H,18,23)/t11-,13-/m0/s1
• InChIKey: WHSNKPJQFRQWHM-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-6-methyl-2-oxopyridine-3-carboxamide
• Synonyms: 1-ethyl-6-methyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9711863
• LogD (pH = 7.4): -1.9711859
• Log P: -1.9711859
• Molar Refractivity: 92.0462 cm^3
• Polarizability: 34.30081 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.24
• LOG S: -1.12
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 3