(3S,4R)-4-(2-methylphenyl)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 410364
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H24N2O4/c1-12(2)18-9-8-15(19(24)22-18)20(25)23-10-16(17(11-23)21(26)27)14-7-5-4-6-13(14)3/h4-9,12,16-17H,10-11H2,1-3H3,(H,22,24)(H,26,27)/t16-,17+/m0/s1
• InChIKey: XPEULYGPNSEHSU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methylphenyl)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.226938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83749896
• LogD (pH = 7.4): -0.8844158
• Log P: 2.1307302
• Molar Refractivity: 103.7846 cm^3
• Polarizability: 38.87626 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.54
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4