2-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 628436
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1(Cc2c(C(=O)O)cccn2)C(c2occc2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1ccco1
• InChI: InChI=1S/C15H16N2O3/c18-15(19)11-4-1-7-16-12(11)10-17-8-2-5-13(17)14-6-3-9-20-14/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,18,19)
• InChIKey: FKNFYZHSYWNOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(2-furyl)pyrrolidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1349013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0143247
• LogD (pH = 7.4): -1.21952
• Log P: -1.0151151
• Molar Refractivity: 73.3925 cm^3
• Polarizability: 28.231476 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -2.81
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4