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methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
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ChemBase ID:
304893
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Molecular Formular:
C20H24N2O3
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Molecular Mass:
340.41616
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Monoisotopic Mass:
340.17869264
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SMILES and InChIs
SMILES:
c1ccc2c(c1)c1c([nH]2)[C@@]([C@H]2CCN(C1)C/C/2=C/C)(CO)C(=O)OC
Canonical SMILES:
C/C=C\1/CN2CC[C@@H]1[C@](CO)(C(=O)OC)c1c(C2)c2c([nH]1)cccc2
InChI:
InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16?,20-/m0/s1
InChIKey:
JZKSIYFJGCTTET-QJOFEGLISA-N
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Cite this record
CBID:304893 http://www.chembase.cn/molecule-304893.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
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IUPAC Traditional name
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methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.617419
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.10226482
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LogD (pH = 7.4)
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1.4959766
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Log P
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1.8017153
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Molar Refractivity
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98.0236 cm3
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Polarizability
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38.841114 Å3
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Polar Surface Area
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65.56 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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96.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent