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(1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

ChemBase ID: 470815
Molecular Formular: C21H27N3OS
Molecular Mass: 369.52358
Monoisotopic Mass: 369.1874835
SMILES and InChIs

SMILES:
c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(ncs1)C
Canonical SMILES:
Cc1ncsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
InChI:
InChI=1S/C21H27N3OS/c1-16-20(26-15-22-16)21(25)24-13-18-9-10-19(24)14-23(12-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,15,18-19H,5,8-14H2,1H3/t18-,19+/m0/s1
InChIKey:
GVSZBDYJOPHWJL-RBUKOAKNSA-N

Cite this record

CBID:470815 http://www.chembase.cn/molecule-470815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1S*,5R*)-6-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(3-phenylpropyl)-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)
H Acceptors H Donor
LogD (pH = 5.5) 0.12155886  LogD (pH = 7.4) 1.854782 
Log P 3.0687494  Molar Refractivity 106.3539 cm3
Polarizability 40.712566 Å3 Polar Surface Area 36.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.33  LOG S -3.88 
Polar Surface Area 36.44 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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