N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 451333
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CC(C(=O)NCC2(COCC)CCC2)C1)Cc1ncccc1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-14-19(7-5-8-19)13-21-18(24)15-10-17(23)22(11-15)12-16-6-3-4-9-20-16/h3-4,6,9,15H,2,5,7-8,10-14H2,1H3,(H,21,24)
• InChIKey: WJWBXNGJAAHOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33234847
• LogD (pH = 7.4): 0.34980732
• Log P: 0.35003486
• Molar Refractivity: 94.1085 cm^3
• Polarizability: 36.875515 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -1.6
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8