5-[(3S,4R)-3-carboxy-4-phenylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 603465
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)O)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CC(n1cc(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ccccc2)c(=O)c(c1)C(=O)O)C
• InChI: InChI=1S/C21H22N2O6/c1-12(2)22-10-16(18(24)17(11-22)21(28)29)19(25)23-8-14(15(9-23)20(26)27)13-6-4-3-5-7-13/h3-7,10-12,14-15H,8-9H2,1-2H3,(H,26,27)(H,28,29)/t14-,15+/m0/s1
• InChIKey: FREZXLLWQZPTFZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-3-carboxy-4-phenylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[(3S,4R)-3-carboxy-4-phenylpyrrolidine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxylic acid
• Synonyms: 5-{[(3S*,4R*)-3-carboxy-4-phenylpyrrolidin-1-yl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5426471
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6890486
• LogD (pH = 7.4): -4.873554
• Log P: 1.5283045
• Molar Refractivity: 104.0362 cm^3
• Polarizability: 39.537506 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.68
• LOG S: -2.69
• Polar Surface Area: 116.91 Å^2
• Rotatable Bonds: 5