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2-(3-methoxypropyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

ChemBase ID: 340692
Molecular Formular: C18H25F3N4O2
Molecular Mass: 386.4119096
Monoisotopic Mass: 386.19296072
SMILES and InChIs

SMILES:
c1(nc(C(F)(F)F)ccn1)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
Canonical SMILES:
COCCCN1CC2(CCN(CC2)c2nccc(n2)C(F)(F)F)CCC1=O
InChI:
InChI=1S/C18H25F3N4O2/c1-27-12-2-9-25-13-17(5-3-15(25)26)6-10-24(11-7-17)16-22-8-4-14(23-16)18(19,20)21/h4,8H,2-3,5-7,9-13H2,1H3
InChIKey:
XKDFGYGUGXAICS-UHFFFAOYSA-N

Cite this record

CBID:340692 http://www.chembase.cn/molecule-340692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxypropyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
2-(3-methoxypropyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
Synonyms
2-(3-methoxypropyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-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)
H Acceptors H Donor
LogD (pH = 5.5) 1.9972866  LogD (pH = 7.4) 1.9977853 
Log P 1.9977918  Molar Refractivity 95.7696 cm3
Polarizability 35.256042 Å3 Polar Surface Area 58.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.47  LOG S -4.13 
Polar Surface Area 58.56 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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