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1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-propylpentane-1,4-dione
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ChemBase ID:
182466
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Molecular Formular:
C19H26N2O3
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Molecular Mass:
330.42134
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Monoisotopic Mass:
330.1943427
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SMILES and InChIs
SMILES:
n12c([C@@H]3CN(C(=O)C(CC(=O)C)CCC)C[C@@H](C2)C3)cccc1=O
Canonical SMILES:
CCCC(C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC(=O)C
InChI:
InChI=1S/C19H26N2O3/c1-3-5-15(8-13(2)22)19(24)20-10-14-9-16(12-20)17-6-4-7-18(23)21(17)11-14/h4,6-7,14-16H,3,5,8-12H2,1-2H3/t14-,15?,16-/m0/s1
InChIKey:
IANKVWLVEXEZHE-AQOJYXMDSA-N
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Cite this record
CBID:182466 http://www.chembase.cn/molecule-182466.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-propylpentane-1,4-dione
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IUPAC Traditional name
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1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-propylpentane-1,4-dione
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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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18.808022
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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0.9166838
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LogD (pH = 7.4)
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0.91670036
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Log P
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0.91670054
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Molar Refractivity
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94.7151 cm3
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Polarizability
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35.553486 Å3
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Polar Surface Area
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57.69 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent