N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 653994
• Molecular Formular: C21H26FN3O3
• Molecular Mass: 387.4478432
• Monoisotopic Mass: 387.19581993
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C21H26FN3O3/c1-12-8-13(2)24-21(28)18(12)20(27)23-10-14-9-15(11-26)25(3)19(14)16-6-4-5-7-17(16)22/h4-8,14-15,19,26H,9-11H2,1-3H3,(H,23,27)(H,24,28)/t14-,15+,19-/m1/s1
• InChIKey: BNZITMIUSQPCGX-ZRGWGRIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0352955
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6805742
• LogD (pH = 7.4): 0.08927332
• Log P: 0.84727454
• Molar Refractivity: 106.9706 cm^3
• Polarizability: 40.252224 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -3.04
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5