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

• ChemBase ID: 708157
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1cc(ncc1)OC)C2
• Canonical SMILES: COc1nccc(c1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C14H16N4O4/c1-22-11-4-8(2-3-15-11)13(20)17-9-5-10-14(21)16-6-12(19)18(10)7-9/h2-4,9-10H,5-7H2,1H3,(H,16,21)(H,17,20)/t9-,10+/m1/s1
• InChIKey: UFDJBTXMPTZFIJ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.583622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7316118
• LogD (pH = 7.4): -1.7318336
• Log P: -1.7315812
• Molar Refractivity: 75.4995 cm^3
• Polarizability: 28.782452 Å^3
• Polar Surface Area: 100.63 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: -0.08
• LOG S: -2.66
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 3