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2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid
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ChemBase ID:
321782
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Molecular Formular:
C16H21NO3
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Molecular Mass:
275.34284
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Monoisotopic Mass:
275.15214354
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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
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Cite this record
CBID:321782 http://www.chembase.cn/molecule-321782.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid
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IUPAC Traditional name
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2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid
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Synonyms
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2-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}benzoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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3.703987
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.70399064
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LogD (pH = 7.4)
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-0.7255626
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Log P
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-0.700869
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Molar Refractivity
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77.363 cm3
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Polarizability
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29.983946 Å3
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Polar Surface Area
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49.77 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.04
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LOG S
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-2.95
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Polar Surface Area
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49.77 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent