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

• ChemBase ID: 786942
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H22N2O2/c1-18-16-8-4-3-6-13(16)10-14(17(18)20)11-19-9-5-7-15(19)12-21-2/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3/t15-/m0/s1
• InChIKey: IWQVZUKXPMEJOJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4113019
• LogD (pH = 7.4): 0.24800108
• Log P: 1.7033234
• Molar Refractivity: 84.5084 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: 2.09
• LOG S: -3.07
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4