3-{[(3-methylquinolin-2-yl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 555874
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: S1(=O)(=O)CC(CNc2nc3c(cc2C)cccc3)CC1
• Canonical SMILES: Cc1cc2ccccc2nc1NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N2O2S/c1-11-8-13-4-2-3-5-14(13)17-15(11)16-9-12-6-7-20(18,19)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,16,17)
• InChIKey: RCLVSCCJPKISMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylquinolin-2-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(3-methylquinolin-2-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-methyl-2-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74634147
• LogD (pH = 7.4): 1.5729548
• Log P: 1.6091896
• Molar Refractivity: 81.476 cm^3
• Polarizability: 32.491108 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.44
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3