N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 658896
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O3/c1-28-21-17(9-14-5-3-7-18(14)24-21)20(27)23-16-10-19(26)25(12-16)11-13-4-2-6-15(22)8-13/h2,4,6,8-9,16H,3,5,7,10-12H2,1H3,(H,23,27)
• InChIKey: XNOIGMKYIYRELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2585561
• LogD (pH = 7.4): 2.259093
• Log P: 2.2591002
• Molar Refractivity: 102.0401 cm^3
• Polarizability: 38.42409 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.22
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5