5-oxo-1-[4-(pyridin-2-yl)butyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 817267
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCCc1ncccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCCc1ccccn1
• InChI: InChI=1S/C14H18N2O3/c17-13-9-11(14(18)19)10-16(13)8-4-2-6-12-5-1-3-7-15-12/h1,3,5,7,11H,2,4,6,8-10H2,(H,18,19)
• InChIKey: MVMCNOHUIQKNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[4-(pyridin-2-yl)butyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[4-(pyridin-2-yl)butyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(4-pyridin-2-ylbutyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.063107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96914274
• LogD (pH = 7.4): -2.385438
• Log P: -0.82240266
• Molar Refractivity: 69.2294 cm^3
• Polarizability: 26.95044 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -0.86
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6