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

• ChemBase ID: 417744
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1C[C@H](CC1)O
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C15H18N2O2S/c1-20-13-3-2-10-6-11(15(19)16-14(10)7-13)8-17-5-4-12(18)9-17/h2-3,6-7,12,18H,4-5,8-9H2,1H3,(H,16,19)/t12-/m0/s1
• InChIKey: RSWXEUKWDXNWQF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.347278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4225825
• LogD (pH = 7.4): 0.3484017
• Log P: 1.3069853
• Molar Refractivity: 84.7556 cm^3
• Polarizability: 31.65789 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.27
• LOG S: -2.4
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3