3-methoxy-2,2-dimethyl-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one

• ChemBase ID: 390944
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)C(COC)(C)C)CC(C1)c1ncccc1
• Canonical SMILES: COCC(C(=O)N1CC(C1)c1ccccn1)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,10-18-3)13(17)16-8-11(9-16)12-6-4-5-7-15-12/h4-7,11H,8-10H2,1-3H3
• InChIKey: MVJORYOBRQAYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2,2-dimethyl-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-methoxy-2,2-dimethyl-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one
• Synonyms: 2-[1-(3-methoxy-2,2-dimethylpropanoyl)azetidin-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1520587
• LogD (pH = 7.4): 1.1846008
• Log P: 1.1850331
• Molar Refractivity: 69.2084 cm^3
• Polarizability: 27.174013 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: 0.47
• LOG S: -0.11
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4