N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 630879
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(nc2)CCC3)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C20H22N4O2/c25-19-9-16(12-24(19)13-17-5-1-2-7-21-17)20(26)23-11-14-8-15-4-3-6-18(15)22-10-14/h1-2,5,7-8,10,16H,3-4,6,9,11-13H2,(H,23,26)
• InChIKey: CTIFFILXXWRFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.016893493
• LogD (pH = 7.4): 0.40786597
• Log P: 0.41612697
• Molar Refractivity: 96.806 cm^3
• Polarizability: 37.345978 Å^3
• Polar Surface Area: 75.19 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: 1.1
• LOG S: -1.39
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5