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3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

ChemBase ID: 340286
Molecular Formular: C17H26N8O
Molecular Mass: 358.44134
Monoisotopic Mass: 358.22295749
SMILES and InChIs

SMILES:
n1nn(c(n1)C)CCC(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
Canonical SMILES:
O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCn1nnnc1C
InChI:
InChI=1S/C17H26N8O/c1-12-16(19-11-18-12)10-23-7-14-3-4-15(9-23)24(8-14)17(26)5-6-25-13(2)20-21-22-25/h11,14-15H,3-10H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
InChIKey:
ITRHBVJAQOAHDL-LSDHHAIUSA-N

Cite this record

CBID:340286 http://www.chembase.cn/molecule-340286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
IUPAC Traditional name
3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
Synonyms
(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13851788 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 14.055654  H Acceptors
H Donor LogD (pH = 5.5) -3.5318897 
LogD (pH = 7.4) -1.7078121  Log P -1.0942379 
Molar Refractivity 110.2828 cm3 Polarizability 36.909847 Å3
Polar Surface Area 95.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.78  LOG S -2.46 
Polar Surface Area 95.83 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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