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(5s,7s)-2-(4-ethylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
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ChemBase ID:
195631
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Molecular Formular:
C18H24N2O
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Molecular Mass:
284.39596
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Monoisotopic Mass:
284.1888634
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SMILES and InChIs
SMILES:
[C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1ccc(cc1)CC)C2)C)C
Canonical SMILES:
CCc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
InChI:
InChI=1S/C18H24N2O/c1-4-13-5-7-14(8-6-13)15-19-9-17(2)10-20(15)12-18(3,11-19)16(17)21/h5-8,15H,4,9-12H2,1-3H3/t15?,17-,18+
InChIKey:
BIKLJVZQIJVATN-ZNXRZULTSA-N
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Cite this record
CBID:195631 http://www.chembase.cn/molecule-195631.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5s,7s)-2-(4-ethylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
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IUPAC Traditional name
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(1s,5S,7R)-2-(4-ethylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
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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3.1077697
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LogD (pH = 7.4)
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3.8480706
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Log P
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3.8737316
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Molar Refractivity
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84.6528 cm3
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Polarizability
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33.298172 Å3
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Polar Surface Area
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23.55 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
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