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(3E)-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pent-3-en-1-one
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ChemBase ID:
370903
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Molecular Formular:
C20H24F2N2O
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Molecular Mass:
346.4141664
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Monoisotopic Mass:
346.18566984
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SMILES and InChIs
SMILES:
N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C/C=C/C
Canonical SMILES:
C/C=C/CC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
InChI:
InChI=1S/C20H24F2N2O/c1-2-3-4-18(25)24-12-17(14-9-15(21)11-16(22)10-14)20-19(24)13-5-7-23(20)8-6-13/h2-3,9-11,13,17,19-20H,4-8,12H2,1H3/b3-2+/t17-,19-,20-/m1/s1
InChIKey:
DVOKYDGWILDSQY-GPYQLXLGSA-N
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Cite this record
CBID:370903 http://www.chembase.cn/molecule-370903.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3E)-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pent-3-en-1-one
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IUPAC Traditional name
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(3E)-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pent-3-en-1-one
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Synonyms
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(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-[(3E)-3-pentenoyl]-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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2
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H Donor
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0
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LogD (pH = 5.5)
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1.1566727
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LogD (pH = 7.4)
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2.6513116
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Log P
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2.8671975
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Molar Refractivity
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94.6859 cm3
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Polarizability
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35.747814 Å3
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Polar Surface Area
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23.55 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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2
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H Donor
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0
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Log P
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3.74
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LOG S
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-4.92
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Polar Surface Area
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23.55 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