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5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-imidazole-4-carboxylic acid

ChemBase ID: 470388
Molecular Formular: C18H19N3O3
Molecular Mass: 325.36176
Monoisotopic Mass: 325.14264148
SMILES and InChIs

SMILES:
c1(c(nc[nH]1)C(=O)O)C(=O)N1CCC2(c3c(CC2)cccc3)CC1
Canonical SMILES:
O=C(c1[nH]cnc1C(=O)O)N1CCC2(CC1)CCc1c2cccc1
InChI:
InChI=1S/C18H19N3O3/c22-16(14-15(17(23)24)20-11-19-14)21-9-7-18(8-10-21)6-5-12-3-1-2-4-13(12)18/h1-4,11H,5-10H2,(H,19,20)(H,23,24)
InChIKey:
ZBMOACMEELXKAT-UHFFFAOYSA-N

Cite this record

CBID:470388 http://www.chembase.cn/molecule-470388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-imidazole-4-carboxylic acid
IUPAC Traditional name
5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-imidazole-4-carboxylic acid
Synonyms
5-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1H-imidazole-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 2.3276777  H Acceptors
H Donor LogD (pH = 5.5) 0.022730662 
LogD (pH = 7.4) -1.3772757  Log P 1.3343306 
Molar Refractivity 89.146 cm3 Polarizability 33.30274 Å3
Polar Surface Area 86.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.29  LOG S -3.53 
Polar Surface Area 86.29 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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