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

• ChemBase ID: 599235
• Molecular Formular: C23H25ClN4O4
• Molecular Mass: 456.922
• Monoisotopic Mass: 456.15643298
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc3ccc(Cl)cc3)nccc1)C2)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccnc1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H25ClN4O4/c1-3-13(2)19-23(31)28-12-15(11-18(28)21(30)27-19)26-20(29)17-5-4-10-25-22(17)32-16-8-6-14(24)7-9-16/h4-10,13,15,18-19H,3,11-12H2,1-2H3,(H,26,29)(H,27,30)/t13-,15-,18-,19-/m0/s1
• InChIKey: RGUDYJPMMJXSQN-BMIPRAEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.533292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4312396
• LogD (pH = 7.4): 2.430967
• Log P: 2.43125
• Molar Refractivity: 118.1724 cm^3
• Polarizability: 45.747723 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.83
• LOG S: -4.22
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5