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2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

ChemBase ID: 470377
Molecular Formular: C19H24N4OS
Molecular Mass: 356.48506
Monoisotopic Mass: 356.16708241
SMILES and InChIs

SMILES:
N1(C(=O)Cc2nc(sc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
Canonical SMILES:
O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1csc(n1)C
InChI:
InChI=1S/C19H24N4OS/c1-14-21-17(13-25-14)7-19(24)23-11-16-4-5-18(23)12-22(10-16)9-15-3-2-6-20-8-15/h2-3,6,8,13,16,18H,4-5,7,9-12H2,1H3/t16-,18+/m0/s1
InChIKey:
CDCSNOYJNIFSIM-FUHWJXTLSA-N

Cite this record

CBID:470377 http://www.chembase.cn/molecule-470377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
IUPAC Traditional name
2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
Synonyms
(1S*,5R*)-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(pyridin-3-ylmethyl)-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 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) -1.1684506  LogD (pH = 7.4) 0.601209 
Log P 1.3431178  Molar Refractivity 98.5855 cm3
Polarizability 38.250214 Å3 Polar Surface Area 49.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.01  LOG S -1.36 
Polar Surface Area 49.33 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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