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(1R,5S)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
323835
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Molecular Formular:
C14H17F3N2
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Molecular Mass:
270.2933896
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Monoisotopic Mass:
270.13438321
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SMILES and InChIs
SMILES:
N1(Cc2c(c(c(cc2)F)F)F)C[C@@H]2CC[C@H]1CNC2
Canonical SMILES:
Fc1ccc(c(c1F)F)CN1C[C@H]2CNC[C@@H]1CC2
InChI:
InChI=1S/C14H17F3N2/c15-12-4-2-10(13(16)14(12)17)8-19-7-9-1-3-11(19)6-18-5-9/h2,4,9,11,18H,1,3,5-8H2/t9-,11+/m1/s1
InChIKey:
CNKYLMTYJJITIU-KOLCDFICSA-N
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Cite this record
CBID:323835 http://www.chembase.cn/molecule-323835.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,5S)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1R,5S)-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1R*,5S*)-6-(2,3,4-trifluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane
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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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1
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LogD (pH = 5.5)
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-0.86700994
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LogD (pH = 7.4)
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-0.2711265
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Log P
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2.3769062
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Molar Refractivity
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67.8267 cm3
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Polarizability
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25.71313 Å3
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Polar Surface Area
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15.27 Å2
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Rotatable Bonds
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2
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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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1
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Log P
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2.12
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LOG S
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-1.97
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Polar Surface Area
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15.27 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent