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N-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
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ChemBase ID:
340806
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Molecular Formular:
C19H27N5O
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Molecular Mass:
341.45058
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Monoisotopic Mass:
341.22156051
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SMILES and InChIs
SMILES:
n1c(oc(n1)CN(C1CN2CCC1CC2)Cc1cnccc1)C(C)C
Canonical SMILES:
CC(c1nnc(o1)CN(C1CN2CCC1CC2)Cc1cccnc1)C
InChI:
InChI=1S/C19H27N5O/c1-14(2)19-22-21-18(25-19)13-24(11-15-4-3-7-20-10-15)17-12-23-8-5-16(17)6-9-23/h3-4,7,10,14,16-17H,5-6,8-9,11-13H2,1-2H3
InChIKey:
MAFCTHKITSUOLN-UHFFFAOYSA-N
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Cite this record
CBID:340806 http://www.chembase.cn/molecule-340806.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
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IUPAC Traditional name
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N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
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Synonyms
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N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-(3-pyridinylmethyl)quinuclidin-3-amine
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-2.0273457
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LogD (pH = 7.4)
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-0.33380708
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Log P
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1.2182853
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Molar Refractivity
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98.9214 cm3
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Polarizability
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37.741085 Å3
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Polar Surface Area
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58.29 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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1.98
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LOG S
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-1.07
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Polar Surface Area
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58.29 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent