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

• ChemBase ID: 451460
• Molecular Formular: C26H23ClN4O4
• Molecular Mass: 490.93822
• Monoisotopic Mass: 490.14078292
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc3ccc(Cl)cc3)nccc1)C2)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)Oc1ncccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C26H23ClN4O4/c27-17-8-10-19(11-9-17)35-25-20(7-4-12-28-25)23(32)29-18-14-22-24(33)30-21(26(34)31(22)15-18)13-16-5-2-1-3-6-16/h1-12,18,21-22H,13-15H2,(H,29,32)(H,30,33)/t18-,21+,22-/m0/s1
• InChIKey: XDNIOFOFGLXLNJ-BWAGFHJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.7555125
• Molar Refractivity: 129.1948 cm^3
• Polarizability: 49.786736 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.52082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.755502
• LogD (pH = 7.4): 2.7552214

供应商提供(Chembridge)

• Log P: 3.79
• LOG S: -4.22
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2