ethyl 2-[2-(pyridin-2-yl)pyrrolidin-1-yl]acetate

• ChemBase ID: 691217
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(c2ncccc2)CCC1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C13H18N2O2/c1-2-17-13(16)10-15-9-5-7-12(15)11-6-3-4-8-14-11/h3-4,6,8,12H,2,5,7,9-10H2,1H3
• InChIKey: XWESDQDFDZKWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(pyridin-2-yl)pyrrolidin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(pyridin-2-yl)pyrrolidin-1-yl]acetate
• Synonyms: ethyl (2-pyridin-2-ylpyrrolidin-1-yl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9178748
• LogD (pH = 7.4): 1.3667353
• Log P: 1.3768811
• Molar Refractivity: 64.8102 cm^3
• Polarizability: 25.720428 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: 0.16
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5