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2-methyl-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

ChemBase ID: 865699
Molecular Formular: C14H21N5O2
Molecular Mass: 291.34884
Monoisotopic Mass: 291.16952494
SMILES and InChIs

SMILES:
N1(C(=O)CC2(C1)CCN(C(=O)CCn1ncnc1)CC2)C
Canonical SMILES:
O=C(N1CCC2(CC1)CC(=O)N(C2)C)CCn1cncn1
InChI:
InChI=1S/C14H21N5O2/c1-17-9-14(8-13(17)21)3-6-18(7-4-14)12(20)2-5-19-11-15-10-16-19/h10-11H,2-9H2,1H3
InChIKey:
NHDGLCAOFPUTDR-UHFFFAOYSA-N

Cite this record

CBID:865699 http://www.chembase.cn/molecule-865699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
IUPAC Traditional name
2-methyl-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
Synonyms
2-methyl-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

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) -1.4902767  LogD (pH = 7.4) -1.4900366 
Log P -1.4900335  Molar Refractivity 89.0962 cm3
Polarizability 29.377111 Å3 Polar Surface Area 71.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.07  LOG S -1.72 
Polar Surface Area 71.33 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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