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(1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
460119
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Molecular Formular:
C21H27N3S
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Molecular Mass:
353.52418
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Monoisotopic Mass:
353.19256888
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SMILES and InChIs
SMILES:
N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1ccc(SC)cc1
Canonical SMILES:
CSc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
InChI:
InChI=1S/C21H27N3S/c1-25-21-9-6-17(7-10-21)13-24-14-18-5-8-20(24)16-23(12-18)15-19-4-2-3-11-22-19/h2-4,6-7,9-11,18,20H,5,8,12-16H2,1H3/t18-,20+/m0/s1
InChIKey:
QAMWPDASBHQGEK-AZUAARDMSA-N
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Cite this record
CBID:460119 http://www.chembase.cn/molecule-460119.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-6-[4-(methylthio)benzyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]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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3
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H Donor
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0
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LogD (pH = 5.5)
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0.7327794
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LogD (pH = 7.4)
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2.7344158
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Log P
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3.548338
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Molar Refractivity
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107.1646 cm3
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Polarizability
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42.120636 Å3
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Polar Surface Area
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19.37 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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H Acceptors
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3
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H Donor
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0
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Log P
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2.56
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LOG S
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-1.66
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Polar Surface Area
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19.37 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent