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2-[3-(1H-pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane

ChemBase ID: 470051
Molecular Formular: C18H22N4O
Molecular Mass: 310.39348
Monoisotopic Mass: 310.17936134
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(n3nccc3)ccc2)CC2(CC1)CNCCC2
Canonical SMILES:
O=C(c1cccc(c1)n1cccn1)N1CCC2(C1)CCCNC2
InChI:
InChI=1S/C18H22N4O/c23-17(21-11-7-18(14-21)6-2-8-19-13-18)15-4-1-5-16(12-15)22-10-3-9-20-22/h1,3-5,9-10,12,19H,2,6-8,11,13-14H2
InChIKey:
DZEIXIKYNSYUPE-UHFFFAOYSA-N

Cite this record

CBID:470051 http://www.chembase.cn/molecule-470051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(1H-pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane
IUPAC Traditional name
2-[3-(pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane
Synonyms
2-[3-(1H-pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.7026302  LogD (pH = 7.4) -1.0877744 
Log P 1.5217911  Molar Refractivity 90.7784 cm3
Polarizability 35.041218 Å3 Polar Surface Area 50.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.86  LOG S -2.2 
Polar Surface Area 50.16 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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