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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

ChemBase ID: 470223
Molecular Formular: C20H28N4S
Molecular Mass: 356.52812
Monoisotopic Mass: 356.20346792
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

Cite this record

CBID:470223 http://www.chembase.cn/molecule-470223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylthio)benzyl]-3,6-diazabicyclo[3.2.2]nonane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.055655  H Acceptors
H Donor LogD (pH = 5.5) -0.87585443 
LogD (pH = 7.4) 1.7349238  Log P 2.6174397 
Molar Refractivity 107.2675 cm3 Polarizability 41.57259 Å3
Polar Surface Area 35.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.14  LOG S -2.62 
Polar Surface Area 35.16 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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