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(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde
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ChemBase ID:
305909
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Molecular Formular:
C19H20N2O
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Molecular Mass:
292.3749
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Monoisotopic Mass:
292.15756327
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SMILES and InChIs
SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C\C)/C3)C=O
Canonical SMILES:
C/C=C\1/CN2[C@@H]3C([C@@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)C=O
InChI:
InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17+,18+/m1/s1
InChIKey:
MHASSCPGKAMILD-JTZQFXNDSA-N
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Cite this record
CBID:305909 http://www.chembase.cn/molecule-305909.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde
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IUPAC Traditional name
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(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde
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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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15.290052
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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1.8099473
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LogD (pH = 7.4)
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2.4401307
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Log P
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2.4586322
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Molar Refractivity
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88.1798 cm3
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Polarizability
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35.00724 Å3
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Polar Surface Area
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36.1 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent