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

6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

ChemBase ID: 340204
Molecular Formular: C28H39N5O
Molecular Mass: 461.64216
Monoisotopic Mass: 461.31546089
SMILES and InChIs

SMILES:
C1(C2(C1)CCN(Cc1c(nn(c1)CC)C)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
Canonical SMILES:
CCn1nc(c(c1)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C
InChI:
InChI=1S/C28H39N5O/c1-3-33-22-25(23(2)29-33)21-31-14-11-28(12-15-31)20-26(28)27(34)32-18-16-30(17-19-32)13-7-10-24-8-5-4-6-9-24/h4-10,22,26H,3,11-21H2,1-2H3/b10-7+
InChIKey:
WOUOZGMYWTUHRY-JXMROGBWSA-N

Cite this record

CBID:340204 http://www.chembase.cn/molecule-340204.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
IUPAC Traditional name
6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
Synonyms
6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]octane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13839752 external link Add to cart
Data Source Data ID Price
ChemBridge
13839752 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) -0.8898085  LogD (pH = 7.4) 1.8737357 
Log P 2.8490496  Molar Refractivity 151.0445 cm3
Polarizability 53.479424 Å3 Polar Surface Area 44.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.97  LOG S -3.47 
Polar Surface Area 44.61 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