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2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid

ChemBase ID: 321782
Molecular Formular: C16H21NO3
Molecular Mass: 275.34284
Monoisotopic Mass: 275.15214354
SMILES and InChIs

SMILES:
N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1c(C(=O)O)cccc1
Canonical SMILES:
CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1C(=O)O
InChI:
InChI=1S/C16H21NO3/c1-20-15-12-6-7-13(15)10-17(9-12)8-11-4-2-3-5-14(11)16(18)19/h2-5,12-13,15H,6-10H2,1H3,(H,18,19)/t12-,13+,15+
InChIKey:
WTUCJBZEFCXYOK-NHAGDIPZSA-N

Cite this record

CBID:321782 http://www.chembase.cn/molecule-321782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid
IUPAC Traditional name
2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid
Synonyms
2-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}benzoic acid

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.703987  H Acceptors
H Donor LogD (pH = 5.5) -0.70399064 
LogD (pH = 7.4) -0.7255626  Log P -0.700869 
Molar Refractivity 77.363 cm3 Polarizability 29.983946 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.04  LOG S -2.95 
Polar Surface Area 49.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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