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(1S,5R)-3-benzyl-6-(2,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
360415
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Molecular Formular:
C21H22F2N2O
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Molecular Mass:
356.4089864
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Monoisotopic Mass:
356.17001977
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(cc(cc2)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
Canonical SMILES:
Fc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
InChI:
InChI=1S/C21H22F2N2O/c22-17-7-9-19(20(23)10-17)21(26)25-13-16-6-8-18(25)14-24(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2/t16-,18+/m0/s1
InChIKey:
IIERCYWRNHZFLK-FUHWJXTLSA-N
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Cite this record
CBID:360415 http://www.chembase.cn/molecule-360415.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-3-benzyl-6-(2,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-3-benzyl-6-(2,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-3-benzyl-6-(2,4-difluorobenzoyl)-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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0
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LogD (pH = 5.5)
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1.0146972
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LogD (pH = 7.4)
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2.7880619
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Log P
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3.6983209
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Molar Refractivity
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97.8467 cm3
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Polarizability
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36.8769 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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2.52
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LOG S
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-3.95
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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