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(2R,3S,6R)-3-(2-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

ChemBase ID: 341031
Molecular Formular: C21H24N6O
Molecular Mass: 376.45486
Monoisotopic Mass: 376.20115942
SMILES and InChIs

SMILES:
N1(c2c3c([nH]cn3)ncn2)[C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1
Canonical SMILES:
COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1nc[nH]2
InChI:
InChI=1S/C21H24N6O/c1-28-16-5-3-2-4-14(16)15-10-27(18-13-6-8-26(9-7-13)19(15)18)21-17-20(23-11-22-17)24-12-25-21/h2-5,11-13,15,18-19H,6-10H2,1H3,(H,22,23,24,25)/t15-,18-,19-/m1/s1
InChIKey:
FQPLKVHZMQNRIU-ATZDWAIDSA-N

Cite this record

CBID:341031 http://www.chembase.cn/molecule-341031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,6R)-3-(2-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
IUPAC Traditional name
(2R,3S,6R)-3-(2-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
Synonyms
(2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13962547 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 9.863336  H Acceptors
H Donor LogD (pH = 5.5) -0.8053413 
LogD (pH = 7.4) 0.9250496  Log P 1.9745055 
Molar Refractivity 107.839 cm3 Polarizability 41.286278 Å3
Polar Surface Area 70.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.26  LOG S -3.72 
Polar Surface Area 70.17 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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