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

methyl 3-(4-{[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}-1H-pyrazol-1-yl)propanoate

ChemBase ID: 865925
Molecular Formular: C21H32N4O3
Molecular Mass: 388.50378
Monoisotopic Mass: 388.2474409
SMILES and InChIs

SMILES:
N1(C(=O)CC2(C1)CCN(Cc1cn(nc1)CCC(=O)OC)CC2)CC=C(C)C
Canonical SMILES:
COC(=O)CCn1ncc(c1)CN1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
InChI:
InChI=1S/C21H32N4O3/c1-17(2)4-8-24-16-21(12-19(24)26)6-10-23(11-7-21)14-18-13-22-25(15-18)9-5-20(27)28-3/h4,13,15H,5-12,14,16H2,1-3H3
InChIKey:
YFVMPDVREHFAGG-UHFFFAOYSA-N

Cite this record

CBID:865925 http://www.chembase.cn/molecule-865925.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(4-{[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}-1H-pyrazol-1-yl)propanoate
IUPAC Traditional name
methyl 3-(4-{[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}pyrazol-1-yl)propanoate
Synonyms
methyl 3-(4-{[2-(3-methyl-2-buten-1-yl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]methyl}-1H-pyrazol-1-yl)propanoate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66764025 external link Add to cart
Data Source Data ID Price
ChemBridge
66764025 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) -1.602235  LogD (pH = 7.4) 0.17157286 
Log P 1.0046135  Molar Refractivity 120.7365 cm3
Polarizability 42.0908 Å3 Polar Surface Area 67.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.85  LOG S -3.61 
Polar Surface Area 67.67 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