2,3,6-trimethyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]quinoline

• ChemBase ID: 776056
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: N1(C(=O)c2c3c(nc(c2C)C)ccc(c3)C)CC(C1)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CC(C1)c1ccccn1)c(c(n2)C)C
• InChI: InChI=1S/C21H21N3O/c1-13-7-8-19-17(10-13)20(14(2)15(3)23-19)21(25)24-11-16(12-24)18-6-4-5-9-22-18/h4-10,16H,11-12H2,1-3H3
• InChIKey: RSCTZWGVEWZKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,3,6-trimethyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]quinoline
• Synonyms: 2,3,6-trimethyl-4-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1482005
• LogD (pH = 7.4): 3.1925976
• Log P: 3.1931834
• Molar Refractivity: 98.2458 cm^3
• Polarizability: 38.58893 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -1.98
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2