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5-cyclopropanecarbonyl-1'-(1H-indole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

ChemBase ID: 370781
Molecular Formular: C23H25N5O2
Molecular Mass: 403.4769
Monoisotopic Mass: 403.20082507
SMILES and InChIs

SMILES:
C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
Canonical SMILES:
O=C(c1cc2c([nH]1)cccc2)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
InChI:
InChI=1S/C23H25N5O2/c29-21(15-5-6-15)28-10-7-18-20(25-14-24-18)23(28)8-11-27(12-9-23)22(30)19-13-16-3-1-2-4-17(16)26-19/h1-4,13-15,26H,5-12H2,(H,24,25)
InChIKey:
DWJNFCZAKHNRKQ-UHFFFAOYSA-N

Cite this record

CBID:370781 http://www.chembase.cn/molecule-370781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyclopropanecarbonyl-1'-(1H-indole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
IUPAC Traditional name
5-cyclopropanecarbonyl-1'-(1H-indole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
Synonyms
5-(cyclopropylcarbonyl)-1'-(1H-indol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

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 12.038828  H Acceptors
H Donor LogD (pH = 5.5) 0.51575476 
LogD (pH = 7.4) 0.9582096  Log P 0.97030836 
Molar Refractivity 113.3978 cm3 Polarizability 44.05176 Å3
Polar Surface Area 85.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.07  LOG S -3.51 
Polar Surface Area 85.09 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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