methyl 6-[3-(2-chlorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate

• ChemBase ID: 317867
• Molecular Formular: C17H17ClN2O2
• Molecular Mass: 316.78208
• Monoisotopic Mass: 316.09785547
• SMILES: N1(c2ncc(C(=O)OC)cc2)CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2O2/c1-22-17(21)12-6-7-16(19-10-12)20-9-8-13(11-20)14-4-2-3-5-15(14)18/h2-7,10,13H,8-9,11H2,1H3
• InChIKey: LMBMFZWBWCWUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[3-(2-chlorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[3-(2-chlorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
• Synonyms: methyl 6-[3-(2-chlorophenyl)-1-pyrrolidinyl]nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9285853
• LogD (pH = 7.4): 3.9696198
• Log P: 3.9701707
• Molar Refractivity: 87.5809 cm^3
• Polarizability: 33.016415 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.39
• LOG S: -5.26
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4