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7-(8-chloroquinolin-2-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

ChemBase ID: 340670
Molecular Formular: C17H18ClN3O2
Molecular Mass: 331.79672
Monoisotopic Mass: 331.10875451
SMILES and InChIs

SMILES:
C1(=O)N(CC2(O1)CN(c1nc3c(Cl)cccc3cc1)CCC2)C
Canonical SMILES:
O=C1OC2(CN1C)CCCN(C2)c1ccc2c(n1)c(Cl)ccc2
InChI:
InChI=1S/C17H18ClN3O2/c1-20-10-17(23-16(20)22)8-3-9-21(11-17)14-7-6-12-4-2-5-13(18)15(12)19-14/h2,4-7H,3,8-11H2,1H3
InChIKey:
NHNNGIXLLAFCEM-UHFFFAOYSA-N

Cite this record

CBID:340670 http://www.chembase.cn/molecule-340670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(8-chloroquinolin-2-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
IUPAC Traditional name
7-(8-chloroquinolin-2-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
Synonyms
7-(8-chloro-2-quinolinyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.5072045 
LogD (pH = 7.4) 3.51992  Log P 3.5200849 
Molar Refractivity 88.5719 cm3 Polarizability 35.14011 Å3
Polar Surface Area 45.67 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 1.31  LOG S -2.74 
Polar Surface Area 45.67 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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