3-{[1-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 650982
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-3-23-14(2)7-8-18(20(23)25)19(24)22-10-9-16(13-22)11-15-5-4-6-17(12-15)21(26)27/h4-8,12,16H,3,9-11,13H2,1-2H3,(H,26,27)
• InChIKey: DFDCYRGHFGVGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-({1-[(1-ethyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0447397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56720346
• LogD (pH = 7.4): -1.099061
• Log P: 2.033797
• Molar Refractivity: 105.1644 cm^3
• Polarizability: 38.92286 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.71
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 5