3-{[1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 462012
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C21H24N2O4/c1-13-9-14(2)22(3)19(24)18(13)20(25)23-8-7-16(12-23)10-15-5-4-6-17(11-15)21(26)27/h4-6,9,11,16H,7-8,10,12H2,1-3H3,(H,26,27)
• InChIKey: ALGJGFVXYVDFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-({1-[(1,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0447483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4537565
• LogD (pH = 7.4): -1.2125077
• Log P: 1.9203504
• Molar Refractivity: 104.6978 cm^3
• Polarizability: 38.92286 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.77
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 4