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3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

ChemBase ID: 410183
Molecular Formular: C20H24N6O
Molecular Mass: 364.44416
Monoisotopic Mass: 364.20115942
SMILES and InChIs

SMILES:
c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)n[nH]c2c1cccc2
Canonical SMILES:
O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
InChI:
InChI=1S/C20H24N6O/c1-13-18(22-12-21-13)11-25-8-14-6-7-15(10-25)26(9-14)20(27)19-16-4-2-3-5-17(16)23-24-19/h2-5,12,14-15H,6-11H2,1H3,(H,21,22)(H,23,24)/t14-,15+/m0/s1
InChIKey:
PCTZJUIOALDRJZ-LSDHHAIUSA-N

Cite this record

CBID:410183 http://www.chembase.cn/molecule-410183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
IUPAC Traditional name
3-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
Synonyms
3-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-1H-indazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24364909 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 10.193714  H Acceptors
H Donor LogD (pH = 5.5) -1.0421591 
LogD (pH = 7.4) 0.67817515  Log P 1.0547305 
Molar Refractivity 104.4808 cm3 Polarizability 40.4578 Å3
Polar Surface Area 80.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.11  LOG S -3.26 
Polar Surface Area 80.91 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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