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8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

ChemBase ID: 322762
Molecular Formular: C18H25N3O5
Molecular Mass: 363.4082
Monoisotopic Mass: 363.17942092
SMILES and InChIs

SMILES:
C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1c(onc1C)C)CC2
Canonical SMILES:
O=C(N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)CCc1c(C)noc1C
InChI:
InChI=1S/C18H25N3O5/c1-11-13(12(2)26-19-11)4-5-15(22)21-8-6-18(7-9-21)14(17(24)25)10-16(23)20(18)3/h14H,4-10H2,1-3H3,(H,24,25)
InChIKey:
BNGLXTOEIQKBIG-UHFFFAOYSA-N

Cite this record

CBID:322762 http://www.chembase.cn/molecule-322762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
IUPAC Traditional name
8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
Synonyms
8-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11337165 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 4.127792  H Acceptors
H Donor LogD (pH = 5.5) -2.2141905 
LogD (pH = 7.4) -3.9076715  Log P -0.8254267 
Molar Refractivity 93.3585 cm3 Polarizability 35.389866 Å3
Polar Surface Area 103.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.3  LOG S -3.42 
Polar Surface Area 103.95 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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