3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 855544
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H22N2O2/c1-18-16-6-4-3-5-14(16)9-15(17(18)20)11-19-8-7-13(10-19)12-21-2/h3-6,9,13H,7-8,10-12H2,1-2H3
• InChIKey: HPYHMCOIQNRZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methylquinolin-2-one
• Synonyms: 3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9632676
• LogD (pH = 7.4): -0.44266167
• Log P: 1.3035092
• Molar Refractivity: 84.8474 cm^3
• Polarizability: 32.37307 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -2.89
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4