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(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
470223
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Molecular Formular:
C20H28N4S
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Molecular Mass:
356.52812
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Monoisotopic Mass:
356.20346792
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SMILES and InChIs
SMILES:
N1(Cc2c(SC)cccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
Canonical SMILES:
CSc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
InChI:
InChI=1S/C20H28N4S/c1-15-19(22-14-21-15)13-23-9-16-7-8-18(12-23)24(10-16)11-17-5-3-4-6-20(17)25-2/h3-6,14,16,18H,7-13H2,1-2H3,(H,21,22)/t16-,18+/m0/s1
InChIKey:
KWVFQHQIDRIZAV-FUHWJXTLSA-N
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Cite this record
CBID:470223 http://www.chembase.cn/molecule-470223.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylthio)benzyl]-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)
Acid pKa
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14.055655
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.87585443
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LogD (pH = 7.4)
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1.7349238
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Log P
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2.6174397
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Molar Refractivity
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107.2675 cm3
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Polarizability
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41.57259 Å3
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Polar Surface Area
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35.16 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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1
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Log P
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2.14
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LOG S
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-2.62
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Polar Surface Area
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35.16 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