3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 609881
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H22N2O2S/c1-11-8-19(9-12(2)21-11)10-14-6-13-4-5-15(22-3)7-16(13)18-17(14)20/h4-7,11-12H,8-10H2,1-3H3,(H,18,20)/t11-,12+
• InChIKey: ALUPQPMVIXNBHD-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-7-(methylsulfanyl)-1H-quinolin-2-one
• Synonyms: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-7-(methylthio)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0171887
• LogD (pH = 7.4): 2.472506
• Log P: 2.6635349
• Molar Refractivity: 93.8088 cm^3
• Polarizability: 35.414318 Å^3
• Polar Surface Area: 41.57 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: 2.65
• LOG S: -3.79
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3