3-(furan-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 414900
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: N1(C(=O)CCc2occc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCc1ccco1
• InChI: InChI=1S/C16H18N2O2/c19-16(9-8-13-5-4-12-20-13)18-11-3-7-15(18)14-6-1-2-10-17-14/h1-2,4-6,10,12,15H,3,7-9,11H2
• InChIKey: QQNJGLGYEDFGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 2-{1-[3-(2-furyl)propanoyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7920648
• LogD (pH = 7.4): 1.806155
• Log P: 1.8063378
• Molar Refractivity: 75.3469 cm^3
• Polarizability: 29.254341 Å^3
• Polar Surface Area: 46.34 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: 1.63
• LOG S: -1.26
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4