5-oxo-1-{3-[(pyridin-3-yl)amino]propyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 480784
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCNc1cnccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCNc1cccnc1
• InChI: InChI=1S/C13H17N3O3/c17-12-7-10(13(18)19)9-16(12)6-2-5-15-11-3-1-4-14-8-11/h1,3-4,8,10,15H,2,5-7,9H2,(H,18,19)
• InChIKey: TWBWECMUMXDCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-{3-[(pyridin-3-yl)amino]propyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[3-(pyridin-3-ylamino)propyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-[3-(pyridin-3-ylamino)propyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0521154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1538696
• LogD (pH = 7.4): -3.6205113
• Log P: -1.9977566
• Molar Refractivity: 70.2318 cm^3
• Polarizability: 26.351273 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.23
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6