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(1S,5R)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

ChemBase ID: 341118
Molecular Formular: C18H21N5O2S
Molecular Mass: 371.45664
Monoisotopic Mass: 371.14159594
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(nns1)CC
Canonical SMILES:
CCc1nnsc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
InChI:
InChI=1S/C18H21N5O2S/c1-2-15-16(26-21-20-15)18(25)22-9-12-6-7-14(11-22)23(17(12)24)10-13-5-3-4-8-19-13/h3-5,8,12,14H,2,6-7,9-11H2,1H3/t12-,14+/m0/s1
InChIKey:
XEVDNMZMIWQYKW-GXTWGEPZSA-N

Cite this record

CBID:341118 http://www.chembase.cn/molecule-341118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
IUPAC Traditional name
(1S,5R)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
Synonyms
(1S*,5R*)-3-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13976079 external link Add to cart
Data Source Data ID Price
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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) 1.1525908  LogD (pH = 7.4) 1.1700363 
Log P 1.1702636  Molar Refractivity 97.7085 cm3
Polarizability 36.963295 Å3 Polar Surface Area 79.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.08  LOG S -1.85 
Polar Surface Area 79.29 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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