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9-ethyl-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

ChemBase ID: 320206
Molecular Formular: C18H25F3N4O
Molecular Mass: 370.4125096
Monoisotopic Mass: 370.1980461
SMILES and InChIs

SMILES:
N1(c2cc(C(F)(F)F)ccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
Canonical SMILES:
CCN1CCC2(CCC1=O)CN(CCN2C)c1nccc(c1)C(F)(F)F
InChI:
InChI=1S/C18H25F3N4O/c1-3-24-9-7-17(6-4-16(24)26)13-25(11-10-23(17)2)15-12-14(5-8-22-15)18(19,20)21/h5,8,12H,3-4,6-7,9-11,13H2,1-2H3
InChIKey:
UTOCXDLNRHCNOG-UHFFFAOYSA-N

Cite this record

CBID:320206 http://www.chembase.cn/molecule-320206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-ethyl-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
IUPAC Traditional name
9-ethyl-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
Synonyms
9-ethyl-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 10975695 external link Add to cart
Data Source Data ID Price
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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) -0.6613756  LogD (pH = 7.4) 1.1958861 
Log P 2.0558882  Molar Refractivity 95.0264 cm3
Polarizability 35.025642 Å3 Polar Surface Area 39.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.97  LOG S -4.44 
Polar Surface Area 39.68 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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