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ethyl 4-{6-[(3-ethoxy-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

ChemBase ID: 323584
Molecular Formular: C25H37N3O5
Molecular Mass: 459.57838
Monoisotopic Mass: 459.2733213
SMILES and InChIs

SMILES:
C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1cc(c(cc1)O)OCC)CC2
Canonical SMILES:
CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccc(c(c1)OCC)O
InChI:
InChI=1S/C25H37N3O5/c1-3-32-22-15-18(5-6-21(22)29)17-27-13-9-25(10-14-27)16-20(25)23(30)26-19-7-11-28(12-8-19)24(31)33-4-2/h5-6,15,19-20,29H,3-4,7-14,16-17H2,1-2H3,(H,26,30)
InChIKey:
LZKWZIQXFKSBOF-UHFFFAOYSA-N

Cite this record

CBID:323584 http://www.chembase.cn/molecule-323584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{6-[(3-ethoxy-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
IUPAC Traditional name
ethyl 4-{6-[(3-ethoxy-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
Synonyms
ethyl 4-({[6-(3-ethoxy-4-hydroxybenzyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11453431 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)
Acid pKa 9.92527  H Acceptors
H Donor LogD (pH = 5.5) -0.98332757 
LogD (pH = 7.4) 0.78940314  Log P 1.5394416 
Molar Refractivity 126.2102 cm3 Polarizability 49.06929 Å3
Polar Surface Area 91.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.63  LOG S -4.9 
Polar Surface Area 91.34 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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