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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 and InChIs

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

Cite this record

CBID:865063 http://www.chembase.cn/molecule-865063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66613827 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.998739  H Acceptors
H Donor LogD (pH = 5.5) -1.8059908 
LogD (pH = 7.4) -0.032636143  Log P 0.8779048 
Molar Refractivity 83.2085 cm3 Polarizability 31.136095 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.3  LOG S -2.41 
Polar Surface Area 65.56 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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