(3S,4R)-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 727335
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-11-6-4-5-7-14(11)15-9-22(10-16(15)20(25)26)19(24)17-12(2)8-13(3)21-18(17)23/h4-8,15-16H,9-10H2,1-3H3,(H,21,23)(H,25,26)/t15-,16+/m0/s1
• InChIKey: XNDCCUSGINELFI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.27647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23999111
• LogD (pH = 7.4): -1.4934953
• Log P: 1.4865961
• Molar Refractivity: 99.071 cm^3
• Polarizability: 37.039513 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.2
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3