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

• ChemBase ID: 834486
• Molecular Formular: C20H19ClN4O5
• Molecular Mass: 430.84166
• Monoisotopic Mass: 430.10439741
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc3ccc(Cl)cc3)nccc1)C2)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccnc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C20H19ClN4O5/c21-11-3-5-13(6-4-11)30-19-14(2-1-7-22-19)17(27)23-12-8-16-18(28)24-15(10-26)20(29)25(16)9-12/h1-7,12,15-16,26H,8-10H2,(H,23,27)(H,24,28)/t12-,15+,16-/m0/s1
• InChIKey: LXKIHTCDCMBTRX-MAZHCROVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.981653
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.0522567
• LogD (pH = 7.4): 0.051269393
• Log P: 0.05227621
• Molar Refractivity: 106.1195 cm^3
• Polarizability: 40.92961 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: 1.42
• LOG S: -2.37
• Polar Surface Area: 120.86 Å^2
• Rotatable Bonds: 5