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(1S,6R)-9-(dimethyl-1,3-thiazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

ChemBase ID: 510028
Molecular Formular: C13H19N3OS
Molecular Mass: 265.37446
Monoisotopic Mass: 265.12488324
SMILES and InChIs

SMILES:
c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)nc(sc1C)C
Canonical SMILES:
Cc1sc(c(n1)C(=O)N1[C@H]2CCNC[C@@H]1CC2)C
InChI:
InChI=1S/C13H19N3OS/c1-8-12(15-9(2)18-8)13(17)16-10-3-4-11(16)7-14-6-5-10/h10-11,14H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKey:
YCLLQVHBOZYTRF-MNOVXSKESA-N

Cite this record

CBID:510028 http://www.chembase.cn/molecule-510028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,6R)-9-(dimethyl-1,3-thiazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
IUPAC Traditional name
(1S,6R)-9-(dimethyl-1,3-thiazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
Synonyms
(1S*,6R*)-9-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]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) -1.7928944  LogD (pH = 7.4) -0.1953694 
Log P 1.1341698  Molar Refractivity 71.7654 cm3
Polarizability 27.458862 Å3 Polar Surface Area 45.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.05  LOG S -2.49 
Polar Surface Area 45.23 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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