3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 479153
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cc2ccc(cc2[nH]c1=O)SC
• InChI: InChI=1S/C17H22N2O2S/c1-21-11-14-4-3-7-19(14)10-13-8-12-5-6-15(22-2)9-16(12)18-17(13)20/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,18,20)/t14-/m0/s1
• InChIKey: CCOBCLOUFACYJR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-7-(methylsulfanyl)-1H-quinolin-2-one
• Synonyms: 3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-7-(methylthio)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59776396
• LogD (pH = 7.4): 1.0892031
• Log P: 2.4674745
• Molar Refractivity: 94.1514 cm^3
• Polarizability: 35.414318 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.5
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5