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1-{5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

ChemBase ID: 370151
Molecular Formular: C22H28N4O2
Molecular Mass: 380.48332
Monoisotopic Mass: 380.22122616
SMILES and InChIs

SMILES:
c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cc(n[nH]1)C(=O)C
Canonical SMILES:
CC(=O)c1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
InChI:
InChI=1S/C22H28N4O2/c1-16(27)20-12-21(24-23-20)22(28)26-14-18-9-10-19(26)15-25(13-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12,18-19H,5,8-11,13-15H2,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKey:
MKVQRRMDVBWHPU-RBUKOAKNSA-N

Cite this record

CBID:370151 http://www.chembase.cn/molecule-370151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
IUPAC Traditional name
1-{5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-3-yl}ethanone
Synonyms
1-(5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18229188 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 7.550622  H Acceptors
H Donor LogD (pH = 5.5) -0.3869547 
LogD (pH = 7.4) 1.2033294  Log P 1.3978901 
Molar Refractivity 110.3656 cm3 Polarizability 41.72635 Å3
Polar Surface Area 69.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.07  LOG S -2.89 
Polar Surface Area 69.3 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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