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(5s,7s)-5,7-diethyl-2-(4-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
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ChemBase ID:
210232
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Molecular Formular:
C19H28N2O2
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Molecular Mass:
316.43782
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Monoisotopic Mass:
316.21507815
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SMILES and InChIs
SMILES:
[C@]12(C([C@@]3(CN(C(N(C3)C1)c1ccc(cc1)OC)C2)CC)O)CC
Canonical SMILES:
CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1)OC)CC
InChI:
InChI=1S/C19H28N2O2/c1-4-18-10-20-12-19(5-2,17(18)22)13-21(11-18)16(20)14-6-8-15(23-3)9-7-14/h6-9,16-17,22H,4-5,10-13H2,1-3H3/t16?,17?,18-,19+
InChIKey:
HZEHWUHANVYMFF-YHFFBGSDSA-N
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Cite this record
CBID:210232 http://www.chembase.cn/molecule-210232.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5s,7s)-5,7-diethyl-2-(4-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
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IUPAC Traditional name
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(1r,5R,7S)-5,7-diethyl-2-(4-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
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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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14.153653
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.030798
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LogD (pH = 7.4)
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2.706443
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Log P
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2.727653
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Molar Refractivity
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91.2923 cm3
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Polarizability
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36.429096 Å3
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Polar Surface Area
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35.94 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)
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