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

• ChemBase ID: 847048
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: N1(Cc2c(C(=O)O)cccn2)C(c2nccs2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1nccs1
• InChI: InChI=1S/C14H15N3O2S/c18-14(19)10-3-1-5-15-11(10)9-17-7-2-4-12(17)13-16-6-8-20-13/h1,3,5-6,8,12H,2,4,7,9H2,(H,18,19)
• InChIKey: CLLVGLDJKGIYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1571364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9482714
• LogD (pH = 7.4): -1.7055465
• Log P: -0.91870713
• Molar Refractivity: 75.6121 cm^3
• Polarizability: 29.165743 Å^3
• Polar Surface Area: 66.32 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: 1.07
• LOG S: -2.22
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4