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3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane

ChemBase ID: 398996
Molecular Formular: C16H26N4O
Molecular Mass: 290.40384
Monoisotopic Mass: 290.21066147
SMILES and InChIs

SMILES:
N1(Cc2cnc(nc2)COC)CCC2(CC1)CCNCC2
Canonical SMILES:
COCc1ncc(cn1)CN1CCC2(CC1)CCNCC2
InChI:
InChI=1S/C16H26N4O/c1-21-13-15-18-10-14(11-19-15)12-20-8-4-16(5-9-20)2-6-17-7-3-16/h10-11,17H,2-9,12-13H2,1H3
InChIKey:
AVCCJWHOHSLNDO-UHFFFAOYSA-N

Cite this record

CBID:398996 http://www.chembase.cn/molecule-398996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane
IUPAC Traditional name
3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane
Synonyms
3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 22588445 external link Add to cart
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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) -5.726826  LogD (pH = 7.4) -3.3906674 
Log P 0.5521589  Molar Refractivity 84.7387 cm3
Polarizability 32.917812 Å3 Polar Surface Area 50.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.05  LOG S -0.27 
Polar Surface Area 50.28 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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