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(2R,3S,6R)-3-(2-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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ChemBase ID:
341031
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Molecular Formular:
C21H24N6O
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Molecular Mass:
376.45486
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Monoisotopic Mass:
376.20115942
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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
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Cite this record
CBID:341031 http://www.chembase.cn/molecule-341031.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,6R)-3-(2-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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IUPAC Traditional name
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(2R,3S,6R)-3-(2-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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Synonyms
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(2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.863336
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-0.8053413
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LogD (pH = 7.4)
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0.9250496
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Log P
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1.9745055
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Molar Refractivity
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107.839 cm3
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Polarizability
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41.286278 Å3
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Polar Surface Area
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70.17 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.26
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LOG S
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-3.72
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Polar Surface Area
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70.17 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent