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

• ChemBase ID: 507736
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1ncc(cc1)CCCC)C2
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C17H22N4O3/c1-2-3-4-11-5-6-13(18-8-11)16(23)20-12-7-14-17(24)19-9-15(22)21(14)10-12/h5-6,8,12,14H,2-4,7,9-10H2,1H3,(H,19,24)(H,20,23)/t12-,14+/m1/s1
• InChIKey: XQBRXHKDLYELIF-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-butylpyridine-2-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-5-butylpyridine-2-carboxamide
• Synonyms: 5-butyl-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.820511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06456797
• LogD (pH = 7.4): 0.06446366
• Log P: 0.06461026
• Molar Refractivity: 87.195 cm^3
• Polarizability: 33.466694 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -2.93
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5