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(2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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ChemBase ID:
340290
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Molecular Formular:
C22H26N4O2
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Molecular Mass:
378.46744
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Monoisotopic Mass:
378.20557609
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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
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Cite this record
CBID:340290 http://www.chembase.cn/molecule-340290.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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IUPAC Traditional name
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(2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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Synonyms
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(2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(5-methyl-2-pyrazinyl)carbonyl]-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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-1.074417
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LogD (pH = 7.4)
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0.63827467
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Log P
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1.132421
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Molar Refractivity
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106.347 cm3
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Polarizability
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41.167194 Å3
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Polar Surface Area
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58.56 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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0
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Log P
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1.78
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LOG S
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-3.48
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Polar Surface Area
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58.56 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