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

• ChemBase ID: 435597
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H20N2O6/c1-26-15-5-3-4-12(17(15)27-2)13-9-21(10-14(13)19(24)25)18(23)11-6-7-16(22)20-8-11/h3-8,13-14H,9-10H2,1-2H3,(H,20,22)(H,24,25)/t13-,14+/m0/s1
• InChIKey: CCYXYUKFNYLZFU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9473946
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4998662
• LogD (pH = 7.4): -3.1285155
• Log P: 0.060209
• Molar Refractivity: 96.78 cm^3
• Polarizability: 36.700222 Å^3
• Polar Surface Area: 105.17 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: -0.25
• LOG S: -3.01
• Polar Surface Area: 108.93 Å^2
• Rotatable Bonds: 5