Home > Compound List > Compound details
 molecular structure
click picture or here to close

1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane

ChemBase ID: 866045
Molecular Formular: C25H31N5O
Molecular Mass: 417.54654
Monoisotopic Mass: 417.25286064
SMILES and InChIs

SMILES:
c1(N2CCC3(N(Cc4cnc(nc4)COC)CCC3)CC2)c2c(nc(c1)C)cccc2
Canonical SMILES:
COCc1ncc(cn1)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
InChI:
InChI=1S/C25H31N5O/c1-19-14-23(21-6-3-4-7-22(21)28-19)29-12-9-25(10-13-29)8-5-11-30(25)17-20-15-26-24(18-31-2)27-16-20/h3-4,6-7,14-16H,5,8-13,17-18H2,1-2H3
InChIKey:
MGRSGYIJOWZKDS-UHFFFAOYSA-N

Cite this record

CBID:866045 http://www.chembase.cn/molecule-866045.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
IUPAC Traditional name
1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
Synonyms
4-(1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-1,8-diazaspiro[4.5]dec-8-yl)-2-methylquinoline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66785451 external link Add to cart
Data Source Data ID Price
ChemBridge
66785451 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.0976734  LogD (pH = 7.4) 0.23401526 
Log P 2.822735  Molar Refractivity 124.2358 cm3
Polarizability 48.68216 Å3 Polar Surface Area 54.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.65  LOG S -3.5 
Polar Surface Area 54.38 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle