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(1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
470815
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Molecular Formular:
C21H27N3OS
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Molecular Mass:
369.52358
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Monoisotopic Mass:
369.1874835
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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
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Cite this record
CBID:470815 http://www.chembase.cn/molecule-470815.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-6-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(3-phenylpropyl)-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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0.12155886
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LogD (pH = 7.4)
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1.854782
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Log P
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3.0687494
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Molar Refractivity
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106.3539 cm3
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Polarizability
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40.712566 Å3
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Polar Surface Area
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36.44 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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2.33
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LOG S
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-3.88
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Polar Surface Area
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36.44 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