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N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

ChemBase ID: 340335
Molecular Formular: C22H31N3O3
Molecular Mass: 385.49984
Monoisotopic Mass: 385.23654187
SMILES and InChIs

SMILES:
C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)c1ccncc1
Canonical SMILES:
O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
InChI:
InChI=1S/C22H31N3O3/c26-20(17-4-2-1-3-5-17)24-16-19-6-9-22(28-19)10-14-25(15-11-22)21(27)18-7-12-23-13-8-18/h7-8,12-13,17,19H,1-6,9-11,14-16H2,(H,24,26)
InChIKey:
XGHPKHDXCDMDSV-UHFFFAOYSA-N

Cite this record

CBID:340335 http://www.chembase.cn/molecule-340335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
IUPAC Traditional name
N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
Synonyms
N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]cyclohexanecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13859225 external link Add to cart
Data Source Data ID Price
ChemBridge
13859225 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.42012  H Acceptors
H Donor LogD (pH = 5.5) 1.5365798 
LogD (pH = 7.4) 1.5394139  Log P 1.5394502 
Molar Refractivity 106.945 cm3 Polarizability 41.455154 Å3
Polar Surface Area 71.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.39  LOG S -5.21 
Polar Surface Area 71.53 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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