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(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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ChemBase ID:
605237
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Molecular Formular:
C21H24F2N4O
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Molecular Mass:
386.4382664
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Monoisotopic Mass:
386.19181785
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SMILES and InChIs
SMILES:
N1(C(=O)c2nn(cc2)CC)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
Canonical SMILES:
CCn1ccc(n1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
InChI:
InChI=1S/C21H24F2N4O/c1-2-26-11-8-17(24-26)21(28)27-12-15(14-4-3-5-16(22)18(14)23)20-19(27)13-6-9-25(20)10-7-13/h3-5,8,11,13,15,19-20H,2,6-7,9-10,12H2,1H3/t15-,19+,20+/m0/s1
InChIKey:
BTLLQYMGTGTRIF-CWFSZBLJSA-N
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Cite this record
CBID:605237 http://www.chembase.cn/molecule-605237.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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IUPAC Traditional name
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(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1-ethylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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Synonyms
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(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine
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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)
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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1.2477177
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LogD (pH = 7.4)
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2.5441213
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Log P
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2.6641388
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Molar Refractivity
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113.6909 cm3
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Polarizability
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38.468006 Å3
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Polar Surface Area
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41.37 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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3
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H Donor
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0
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Log P
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1.26
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LOG S
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-3.09
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Polar Surface Area
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41.37 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