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(1S,5R)-3-(pyridin-2-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
320271
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Molecular Formular:
C18H20F3N5O
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Molecular Mass:
379.3795096
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Monoisotopic Mass:
379.16199495
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SMILES and InChIs
SMILES:
c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)cc(n[nH]1)C(F)(F)F
Canonical SMILES:
O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1[nH]nc(c1)C(F)(F)F
InChI:
InChI=1S/C18H20F3N5O/c19-18(20,21)16-7-15(23-24-16)17(27)26-9-12-4-5-14(26)11-25(8-12)10-13-3-1-2-6-22-13/h1-3,6-7,12,14H,4-5,8-11H2,(H,23,24)/t12-,14+/m0/s1
InChIKey:
WSLLJSVWFTVJGZ-GXTWGEPZSA-N
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Cite this record
CBID:320271 http://www.chembase.cn/molecule-320271.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-3-(pyridin-2-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-3-(pyridin-2-ylmethyl)-6-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-3-(pyridin-2-ylmethyl)-6-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-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)
Acid pKa
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8.357707
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.17836307
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LogD (pH = 7.4)
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1.5483711
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Log P
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1.555073
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Molar Refractivity
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93.9014 cm3
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Polarizability
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34.621166 Å3
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Polar Surface Area
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65.12 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.49
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LOG S
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-1.08
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Polar Surface Area
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65.12 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent