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

• ChemBase ID: 698276
• 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)C(C)C
• Canonical SMILES: Clc1ccc(cc1)Oc1ncccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C22H23ClN4O4/c1-12(2)18-22(30)27-11-14(10-17(27)20(29)26-18)25-19(28)16-4-3-9-24-21(16)31-15-7-5-13(23)6-8-15/h3-9,12,14,17-18H,10-11H2,1-2H3,(H,25,28)(H,26,29)/t14-,17-,18-/m0/s1
• InChIKey: UYKIHDLIWSGFHY-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.465234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9866704
• LogD (pH = 7.4): 1.9863504
• Log P: 1.9866813
• Molar Refractivity: 113.5714 cm^3
• Polarizability: 43.916634 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.3
• LOG S: -4.0
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4