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

• ChemBase ID: 779871
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H19N3O2/c1-23-17-15(8-12-4-2-6-16(12)20-17)18(22)21-10-14(11-21)13-5-3-7-19-9-13/h3,5,7-9,14H,2,4,6,10-11H2,1H3
• InChIKey: XHBXPVYDXRENGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5706894
• LogD (pH = 7.4): 1.6546327
• Log P: 1.6558435
• Molar Refractivity: 87.2579 cm^3
• Polarizability: 32.922558 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -1.33
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3