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(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

ChemBase ID: 340307
Molecular Formular: C19H24N4O2
Molecular Mass: 340.41946
Monoisotopic Mass: 340.18992603
SMILES and InChIs

SMILES:
N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccncc1)Cc1c(onc1C)C
Canonical SMILES:
O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1ccncc1
InChI:
InChI=1S/C19H24N4O2/c1-13-18(14(2)25-21-13)12-23-17-4-3-16(19(23)24)10-22(11-17)9-15-5-7-20-8-6-15/h5-8,16-17H,3-4,9-12H2,1-2H3/t16-,17+/m0/s1
InChIKey:
SVFZFPKFWCZURH-DLBZAZTESA-N

Cite this record

CBID:340307 http://www.chembase.cn/molecule-340307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
IUPAC Traditional name
(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
Synonyms
(1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

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) -1.1964512  LogD (pH = 7.4) 0.47328892 
Log P 0.8745899  Molar Refractivity 95.7843 cm3
Polarizability 36.38508 Å3 Polar Surface Area 62.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.56  LOG S -0.86 
Polar Surface Area 62.47 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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