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

• ChemBase ID: 557962
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H18N2O5/c1-25-15-5-3-2-4-12(15)13-9-20(10-14(13)18(23)24)17(22)11-6-7-16(21)19-8-11/h2-8,13-14H,9-10H2,1H3,(H,19,21)(H,23,24)/t13-,14+/m0/s1
• InChIKey: VOAAKDCMJSQREF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.074241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2204878
• LogD (pH = 7.4): -2.897333
• Log P: 0.21788026
• Molar Refractivity: 90.3168 cm^3
• Polarizability: 34.152412 Å^3
• Polar Surface Area: 95.94 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: -0.07
• LOG S: -2.95
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 4