1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(3-methoxyphenyl)azetidine

• ChemBase ID: 687217
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C20H22N2O3/c1-24-15-7-3-6-14(11-15)18-9-10-22(18)20(23)16-12-13-5-4-8-17(13)21-19(16)25-2/h3,6-7,11-12,18H,4-5,8-10H2,1-2H3
• InChIKey: WXJVPADYFQPUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(3-methoxyphenyl)azetidine
• IUPAC Traditional name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(3-methoxyphenyl)azetidine
• Synonyms: 2-methoxy-3-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8864288
• LogD (pH = 7.4): 2.8869507
• Log P: 2.8869574
• Molar Refractivity: 95.6494 cm^3
• Polarizability: 36.335316 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -4.06
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4