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(5s,7s)-5-butyl-7-methyl-2-(2-methylphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
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ChemBase ID:
200485
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Molecular Formular:
C20H28N2O
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Molecular Mass:
312.44912
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Monoisotopic Mass:
312.22016353
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SMILES and InChIs
SMILES:
[C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1c(C)cccc1)C2)CCCC)C
Canonical SMILES:
CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccc1C)C
InChI:
InChI=1S/C20H28N2O/c1-4-5-10-20-13-21-11-19(3,18(20)23)12-22(14-20)17(21)16-9-7-6-8-15(16)2/h6-9,17H,4-5,10-14H2,1-3H3/t17?,19-,20+
InChIKey:
KOKQLEKFQCBARF-CTXDPNEZSA-N
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Cite this record
CBID:200485 http://www.chembase.cn/molecule-200485.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5s,7s)-5-butyl-7-methyl-2-(2-methylphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
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IUPAC Traditional name
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(5s,7s)-5-butyl-7-methyl-2-(2-methylphenyl)-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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3.6810749
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LogD (pH = 7.4)
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4.706199
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Log P
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4.762869
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Molar Refractivity
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93.8548 cm3
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Polarizability
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36.99004 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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4
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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