Formula |
C17H23ClN2O2 |
IUPAC Name |
[(1r,5r)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate |
Molecular Mass |
322.830 g·mol−1 |
Heat of Formation |
-22.4 ± 16.7 kJ·mol−1 |
Dipole Moment |
5.58 ± 1.08 D |
Volume |
389.62 Å 3 |
Surface Area |
333.88 Å 2 |
HOMO Energy |
-8.78 ± 0.55 eV |
LUMO Energy |
-0.62 ± eV |
Point Group Symmetry |
C1
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Synonyms
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- 4-chlorobenzoic acid [(1r,5r)-7-ethyl-3-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] ester
- [(1r,5r)-7-ethyl-3-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate
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InChIKey |
PMCPYLGCPSNSLS-ZIAGYGMSSA-N |
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Links |
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Elements |
H
C
N
O
Cl
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