(3S,4R)-1-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 461969
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H20N2O5/c1-11-14(12(2)23)8-15(18(24)21-11)19(25)22-9-16(17(10-22)20(26)27)13-6-4-3-5-7-13/h3-8,16-17H,9-10H2,1-2H3,(H,21,24)(H,26,27)/t16-,17+/m0/s1
• InChIKey: DYIMKBAJIUITQL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.969353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0444479
• LogD (pH = 7.4): -2.6825192
• Log P: 0.49449286
• Molar Refractivity: 99.2981 cm^3
• Polarizability: 37.221344 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.32
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 4