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3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

ChemBase ID: 340329
Molecular Formular: C16H24N4OS
Molecular Mass: 320.45296
Monoisotopic Mass: 320.16708241
SMILES and InChIs

SMILES:
c1(sc(nn1)CC)NC(=O)CCN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
Canonical SMILES:
CCc1nnc(s1)NC(=O)CCN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
InChI:
InChI=1S/C16H24N4OS/c1-2-15-18-19-16(22-15)17-14(21)5-6-20-8-12-10-3-4-11(7-10)13(12)9-20/h10-13H,2-9H2,1H3,(H,17,19,21)/t10-,11+,12-,13+
InChIKey:
OHXZKOALZCUQLZ-MPZDIEGVSA-N

Cite this record

CBID:340329 http://www.chembase.cn/molecule-340329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
IUPAC Traditional name
3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
Synonyms
3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.500434  H Acceptors
H Donor LogD (pH = 5.5) -1.5489508 
LogD (pH = 7.4) -0.3069151  Log P 1.5814617 
Molar Refractivity 89.4995 cm3 Polarizability 33.51811 Å3
Polar Surface Area 58.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.57  LOG S -3.73 
Polar Surface Area 58.12 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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