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(2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

ChemBase ID: 340290
Molecular Formular: C22H26N4O2
Molecular Mass: 378.46744
Monoisotopic Mass: 378.20557609
SMILES and InChIs

SMILES:
N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1ncc(nc1)C
Canonical SMILES:
COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(cn1)C
InChI:
InChI=1S/C22H26N4O2/c1-14-11-24-19(12-23-14)22(27)26-13-18(16-4-3-5-17(10-16)28-2)21-20(26)15-6-8-25(21)9-7-15/h3-5,10-12,15,18,20-21H,6-9,13H2,1-2H3/t18-,20-,21-/m1/s1
InChIKey:
QVFNWOKMQQMSMJ-HMXCVIKNSA-N

Cite this record

CBID:340290 http://www.chembase.cn/molecule-340290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
IUPAC Traditional name
(2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
Synonyms
(2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(5-methyl-2-pyrazinyl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13851960 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) -1.074417  LogD (pH = 7.4) 0.63827467 
Log P 1.132421  Molar Refractivity 106.347 cm3
Polarizability 41.167194 Å3 Polar Surface Area 58.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.78  LOG S -3.48 
Polar Surface Area 58.56 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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