N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 679411
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)CC(C(=O)NC2(COC)CCCC2)C1)Cc1cnccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C18H25N3O3/c1-24-13-18(6-2-3-7-18)20-17(23)15-9-16(22)21(12-15)11-14-5-4-8-19-10-14/h4-5,8,10,15H,2-3,6-7,9,11-13H2,1H3,(H,20,23)
• InChIKey: NOKBSAMRBLPWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.105473414
• LogD (pH = 7.4): 0.17673816
• Log P: 0.17774795
• Molar Refractivity: 89.7614 cm^3
• Polarizability: 35.038025 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -1.23
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6