N-(1-ethynylcyclohexyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 854837
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C1(C(=O)NC2(C#C)CCCCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)NC1(C#C)CCCCC1
• InChI: InChI=1S/C16H24N2O3/c1-3-16(7-5-4-6-8-16)17-15(20)13-11-14(19)18(12-13)9-10-21-2/h1,13H,4-12H2,2H3,(H,17,20)
• InChIKey: ULKJPDCQGNEVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethynylcyclohexyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(1-ethynylcyclohexyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-(1-ethynylcyclohexyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.670388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34359884
• LogD (pH = 7.4): 0.3435969
• Log P: 0.34359896
• Molar Refractivity: 79.4869 cm^3
• Polarizability: 30.779175 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.54
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6