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1-methyl-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole

ChemBase ID: 865767
Molecular Formular: C22H25N5O
Molecular Mass: 375.4668
Monoisotopic Mass: 375.20591045
SMILES and InChIs

SMILES:
c1(nc2c(n1C)cccc2)CN1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
Canonical SMILES:
O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c(n1C)cccc2
InChI:
InChI=1S/C22H25N5O/c1-25-20-8-3-2-6-18(20)24-21(25)15-26-12-16-9-10-17(26)14-27(13-16)22(28)19-7-4-5-11-23-19/h2-8,11,16-17H,9-10,12-15H2,1H3/t16-,17-/m1/s1
InChIKey:
JTEVLLZOYYTWPW-IAGOWNOFSA-N

Cite this record

CBID:865767 http://www.chembase.cn/molecule-865767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
IUPAC Traditional name
1-methyl-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-benzodiazole
Synonyms
1-methyl-2-{[(1R*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-benzimidazole

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66733903 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.8343567  LogD (pH = 7.4) 2.0639 
Log P 2.1641958  Molar Refractivity 108.0192 cm3
Polarizability 42.749153 Å3 Polar Surface Area 54.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.34  LOG S -3.94 
Polar Surface Area 54.26 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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