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2-(1H-imidazol-1-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

ChemBase ID: 470428
Molecular Formular: C18H23N5O
Molecular Mass: 325.40812
Monoisotopic Mass: 325.19026038
SMILES and InChIs

SMILES:
N1(C(=O)Cn2cncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
Canonical SMILES:
O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)Cn1ccnc1
InChI:
InChI=1S/C18H23N5O/c24-18(13-21-8-7-19-14-21)23-10-15-4-5-17(12-23)22(9-15)11-16-3-1-2-6-20-16/h1-3,6-8,14-15,17H,4-5,9-13H2/t15-,17-/m1/s1
InChIKey:
RRLAPGPWJYYKFD-NVXWUHKLSA-N

Cite this record

CBID:470428 http://www.chembase.cn/molecule-470428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-imidazol-1-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
IUPAC Traditional name
2-(imidazol-1-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
Synonyms
(1R*,5R*)-3-(1H-imidazol-1-ylacetyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

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)
H Acceptors H Donor
LogD (pH = 5.5) -1.8939868  LogD (pH = 7.4) -0.022502728 
Log P 0.20232299  Molar Refractivity 91.4147 cm3
Polarizability 35.52806 Å3 Polar Surface Area 54.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.13  LOG S -1.69 
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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