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(1S,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

ChemBase ID: 370136
Molecular Formular: C23H34N4O
Molecular Mass: 382.54226
Monoisotopic Mass: 382.27326173
SMILES and InChIs

SMILES:
c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(C)nn(c1C)CC
InChI:
InChI=1S/C23H34N4O/c1-5-27-18(3)23(17(2)24-27)16-26-14-20-6-9-21(26)15-25(13-20)12-19-7-10-22(28-4)11-8-19/h7-8,10-11,20-21H,5-6,9,12-16H2,1-4H3/t20-,21+/m0/s1
InChIKey:
CNCZOKRIPMHFGY-LEWJYISDSA-N

Cite this record

CBID:370136 http://www.chembase.cn/molecule-370136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1S,5R)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1S*,5R*)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxybenzyl)-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) 0.0022362466  LogD (pH = 7.4) 2.0345404 
Log P 3.0142496  Molar Refractivity 126.9412 cm3
Polarizability 44.55091 Å3 Polar Surface Area 33.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.88  LOG S -3.44 
Polar Surface Area 33.53 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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