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(1R,3R,5S)-3-(4-methoxyphenyl)-8-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane

ChemBase ID: 470255
Molecular Formular: C21H27N3O2
Molecular Mass: 353.45798
Monoisotopic Mass: 353.21032712
SMILES and InChIs

SMILES:
c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2ccc(cc2)OC)cc(n[nH]1)C(C)C
Canonical SMILES:
COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1[nH]nc(c1)C(C)C
InChI:
InChI=1S/C21H27N3O2/c1-13(2)19-12-20(23-22-19)21(25)24-16-6-7-17(24)11-15(10-16)14-4-8-18(26-3)9-5-14/h4-5,8-9,12-13,15-17H,6-7,10-11H2,1-3H3,(H,22,23)/t15-,16+,17-
InChIKey:
JHFVXTOBYBIZNE-BJWYYQGGSA-N

Cite this record

CBID:470255 http://www.chembase.cn/molecule-470255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R,5S)-3-(4-methoxyphenyl)-8-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane
IUPAC Traditional name
(1R,3R,5S)-8-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
Synonyms
(3-endo)-8-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 9.715036  H Acceptors
H Donor LogD (pH = 5.5) 3.5090394 
LogD (pH = 7.4) 3.5071177  Log P 3.5091653 
Molar Refractivity 102.4178 cm3 Polarizability 38.96344 Å3
Polar Surface Area 58.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.55  LOG S -3.96 
Polar Surface Area 58.22 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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