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

• ChemBase ID: 475420
• Molecular Formular: C20H19ClN4O4
• Molecular Mass: 414.84226
• Monoisotopic Mass: 414.10948279
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc3ccc(Cl)cc3)nccc1)C2)C
• Canonical SMILES: Clc1ccc(cc1)Oc1ncccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C20H19ClN4O4/c1-11-20(28)25-10-13(9-16(25)18(27)23-11)24-17(26)15-3-2-8-22-19(15)29-14-6-4-12(21)5-7-14/h2-8,11,13,16H,9-10H2,1H3,(H,23,27)(H,24,26)/t11-,13+,16+/m1/s1
• InChIKey: LUFIGRNNZSOYKE-FFSVYQOJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.38711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0991744
• LogD (pH = 7.4): 1.0987899
• Log P: 1.0991862
• Molar Refractivity: 104.5758 cm^3
• Polarizability: 40.258 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.37
• LOG S: -2.74
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4