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1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane

ChemBase ID: 341524
Molecular Formular: C20H29N5
Molecular Mass: 339.47776
Monoisotopic Mass: 339.24229595
SMILES and InChIs

SMILES:
c1(c(nn(c1)C)C)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
Canonical SMILES:
Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1cn(nc1C)C
InChI:
InChI=1S/C20H29N5/c1-16-6-4-7-19(21-16)24-12-9-20(10-13-24)8-5-11-25(20)15-18-14-23(3)22-17(18)2/h4,6-7,14H,5,8-13,15H2,1-3H3
InChIKey:
NKALJFDSRLJBIW-UHFFFAOYSA-N

Cite this record

CBID:341524 http://www.chembase.cn/molecule-341524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
IUPAC Traditional name
1-[(1,3-dimethylpyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
Synonyms
1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-8-(6-methyl-2-pyridinyl)-1,8-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) -2.4179864  LogD (pH = 7.4) 0.24570324 
Log P 2.2295206  Molar Refractivity 114.2239 cm3
Polarizability 38.902767 Å3 Polar Surface Area 37.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.19  LOG S -2.54 
Polar Surface Area 37.19 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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