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(1R,6S)-3-({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
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ChemBase ID:
340347
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Molecular Formular:
C22H32N4O
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Molecular Mass:
368.51568
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Monoisotopic Mass:
368.25761166
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SMILES and InChIs
SMILES:
N1([C@H]2CN(Cc3c(OCCCCn4cncc4)cccc3)CC[C@@H]1CC2)C
Canonical SMILES:
CN1[C@H]2CC[C@@H]1CN(CC2)Cc1ccccc1OCCCCn1cncc1
InChI:
InChI=1S/C22H32N4O/c1-24-20-8-9-21(24)17-26(13-10-20)16-19-6-2-3-7-22(19)27-15-5-4-12-25-14-11-23-18-25/h2-3,6-7,11,14,18,20-21H,4-5,8-10,12-13,15-17H2,1H3/t20-,21+/m0/s1
InChIKey:
BJYOJPCJNMMFDM-LEWJYISDSA-N
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Cite this record
CBID:340347 http://www.chembase.cn/molecule-340347.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,6S)-3-({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
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IUPAC Traditional name
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(1R,6S)-3-({2-[4-(imidazol-1-yl)butoxy]phenyl}methyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
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Synonyms
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(1R*,6S*)-3-{2-[4-(1H-imidazol-1-yl)butoxy]benzyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-1.488977
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LogD (pH = 7.4)
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0.27963892
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Log P
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2.6736317
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Molar Refractivity
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110.3113 cm3
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Polarizability
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42.878765 Å3
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Polar Surface Area
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33.53 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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2.29
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LOG S
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-2.83
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Polar Surface Area
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33.53 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent