N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide

• ChemBase ID: 648281
• Molecular Formular: C23H26ClN5O4
• Molecular Mass: 471.93664
• Monoisotopic Mass: 471.16733202
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc3ccc(Cl)cc3)nccc1)C2)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccnc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClN5O4/c24-14-6-8-16(9-7-14)33-22-17(4-3-11-26-22)20(30)27-15-12-19-21(31)28-18(5-1-2-10-25)23(32)29(19)13-15/h3-4,6-9,11,15,18-19H,1-2,5,10,12-13,25H2,(H,27,30)(H,28,31)/t15-,18-,19-/m0/s1
• InChIKey: ZZPHAKHQYLIEFC-SNRMKQJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.816277
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0559626
• LogD (pH = 7.4): -1.6151879
• Log P: 0.4723319
• Molar Refractivity: 121.888 cm^3
• Polarizability: 47.27722 Å^3
• Polar Surface Area: 126.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.07
• LOG S: -2.73
• Polar Surface Area: 126.65 Å^2
• Rotatable Bonds: 8