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5-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

ChemBase ID: 322951
Molecular Formular: C21H26N4O2
Molecular Mass: 366.45674
Monoisotopic Mass: 366.20557609
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
Canonical SMILES:
Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
InChI:
InChI=1S/C21H26N4O2/c1-15-22-10-18(21(27)23-15)9-20(26)25-13-17-7-8-19(14-25)24(12-17)11-16-5-3-2-4-6-16/h2-6,10,17,19H,7-9,11-14H2,1H3,(H,22,23,27)/t17-,19-/m1/s1
InChIKey:
ATVMGVWCNHVODQ-IEBWSBKVSA-N

Cite this record

CBID:322951 http://www.chembase.cn/molecule-322951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
5-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
Synonyms
5-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11364527 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)
Acid pKa 9.328878  H Acceptors
H Donor LogD (pH = 5.5) -2.171164 
LogD (pH = 7.4) -0.44831654  Log P 0.47563756 
Molar Refractivity 104.0729 cm3 Polarizability 40.1925 Å3
Polar Surface Area 65.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.49  LOG S -3.14 
Polar Surface Area 69.3 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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