N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 825997
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@@H]1C[C@H](N(C(=O)COC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COC)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O5/c1-5-19-18(26)14-7-12(8-22(14)15(23)9-27-4)21-17(25)13-6-10(2)11(3)20-16(13)24/h6,12,14H,5,7-9H2,1-4H3,(H,19,26)(H,20,24)(H,21,25)/t12-,14+/m1/s1
• InChIKey: DMWBGXVXKOKLOH-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003441
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.050629
• LogD (pH = 7.4): -2.0507233
• Log P: -2.0506275
• Molar Refractivity: 99.5473 cm^3
• Polarizability: 37.577187 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.47
• LOG S: -2.01
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 6