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

• ChemBase ID: 834344
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C17H19N3O2S/c1-22-15-12(10-11-4-2-5-13(11)19-15)17(21)20-8-3-6-14(20)16-18-7-9-23-16/h7,9-10,14H,2-6,8H2,1H3
• InChIKey: ARKKZNAIOJCWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4454472
• LogD (pH = 7.4): 2.446131
• Log P: 2.4461396
• Molar Refractivity: 88.4413 cm^3
• Polarizability: 33.47576 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: 2.24
• LOG S: -3.52
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3