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1-methyl-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

ChemBase ID: 370742
Molecular Formular: C16H21N3O3
Molecular Mass: 303.35624
Monoisotopic Mass: 303.15829155
SMILES and InChIs

SMILES:
C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccncc1
Canonical SMILES:
OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccncc1)C
InChI:
InChI=1S/C16H21N3O3/c1-18-14(20)10-13(15(21)22)16(18)4-8-19(9-5-16)11-12-2-6-17-7-3-12/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,21,22)
InChIKey:
WXCMWAFRISTNGF-UHFFFAOYSA-N

Cite this record

CBID:370742 http://www.chembase.cn/molecule-370742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
IUPAC Traditional name
1-methyl-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
Synonyms
1-methyl-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

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)
Acid pKa 3.9393556  H Acceptors
H Donor LogD (pH = 5.5) -3.2509964 
LogD (pH = 7.4) -3.2917352  Log P -3.2455866 
Molar Refractivity 81.0369 cm3 Polarizability 31.49975 Å3
Polar Surface Area 73.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.17  LOG S -1.28 
Polar Surface Area 73.74 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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