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

• ChemBase ID: 785875
• Molecular Formular: C21H21ClN4O5
• Molecular Mass: 444.86824
• Monoisotopic Mass: 444.12004747
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc3ccc(Cl)cc3)nccc1)C2)[C@@H](O)C
• Canonical SMILES: Clc1ccc(cc1)Oc1ncccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C21H21ClN4O5/c1-11(27)17-21(30)26-10-13(9-16(26)19(29)25-17)24-18(28)15-3-2-8-23-20(15)31-14-6-4-12(22)5-7-14/h2-8,11,13,16-17,27H,9-10H2,1H3,(H,24,28)(H,25,29)/t11-,13-,16-,17+/m0/s1
• InChIKey: WAQMVOBOHYYIFG-WGGXSYPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.036332
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.46883324
• LogD (pH = 7.4): 0.46796337
• Log P: 0.46885124
• Molar Refractivity: 110.5383 cm^3
• Polarizability: 42.75492 Å^3
• Polar Surface Area: 120.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.73
• LOG S: -2.68
• Polar Surface Area: 120.86 Å^2
• Rotatable Bonds: 5