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

• ChemBase ID: 607916
• Molecular Formular: C22H23ClN4O4
• Molecular Mass: 442.89542
• Monoisotopic Mass: 442.14078292
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc3ccc(Cl)cc3)nccc1)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccnc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN4O4/c1-2-4-17-22(30)27-12-14(11-18(27)20(29)26-17)25-19(28)16-5-3-10-24-21(16)31-15-8-6-13(23)7-9-15/h3,5-10,14,17-18H,2,4,11-12H2,1H3,(H,25,28)(H,26,29)/t14-,17-,18-/m0/s1
• InChIKey: XEJNKEOOGKYERG-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0662665
• LogD (pH = 7.4): 2.065973
• Log P: 2.0662773
• Molar Refractivity: 113.7008 cm^3
• Polarizability: 43.916634 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -4.01
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4