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

• ChemBase ID: 865063
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C[C@H](CC1)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C16H20N2O3/c1-2-21-14-3-4-15-11(8-14)7-12(16(20)17-15)9-18-6-5-13(19)10-18/h3-4,7-8,13,19H,2,5-6,9-10H2,1H3,(H,17,20)/t13-/m0/s1
• InChIKey: QJYSBKSNGHGQQD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.998739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8059908
• LogD (pH = 7.4): -0.032636143
• Log P: 0.8779048
• Molar Refractivity: 83.2085 cm^3
• Polarizability: 31.136095 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.41
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 4