3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 318384
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(C(=O)N2C(COCC)CCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CCOCC1CCCN1C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C16H24N2O3/c1-4-21-10-12-6-5-9-18(12)16(20)13-7-8-14(11(2)3)17-15(13)19/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,17,19)
• InChIKey: ITUAFUOULXUTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• Synonyms: 3-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}-6-isopropylpyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.56
• LOG S: -1.81
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 83.5532 cm^3
• Polarizability: 31.378796 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.693607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1094767
• LogD (pH = 7.4): 1.1092838
• Log P: 1.1094794