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3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}propanoic acid

ChemBase ID: 460267
Molecular Formular: C12H20N2O3
Molecular Mass: 240.2988
Monoisotopic Mass: 240.14739251
SMILES and InChIs

SMILES:
C12(C(=O)N(CCC2)C)CN(CCC(=O)O)CC1
Canonical SMILES:
OC(=O)CCN1CCC2(C1)CCCN(C2=O)C
InChI:
InChI=1S/C12H20N2O3/c1-13-6-2-4-12(11(13)17)5-8-14(9-12)7-3-10(15)16/h2-9H2,1H3,(H,15,16)
InChIKey:
NMFXJTVKYACXRI-UHFFFAOYSA-N

Cite this record

CBID:460267 http://www.chembase.cn/molecule-460267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}propanoic acid
IUPAC Traditional name
3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}propanoic acid
Synonyms
3-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)propanoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.681107  H Acceptors
H Donor LogD (pH = 5.5) -2.8789706 
LogD (pH = 7.4) -2.874105  Log P -2.8739104 
Molar Refractivity 63.385 cm3 Polarizability 24.665415 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.2  LOG S -2.43 
Polar Surface Area 60.85 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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