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(1R,3s,6r,8S)-4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane
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ChemBase ID:
320305
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Molecular Formular:
C21H22ClFN2O3
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Molecular Mass:
404.8623832
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Monoisotopic Mass:
404.13029847
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SMILES and InChIs
SMILES:
c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1c(cc(cc1)F)Cl
Canonical SMILES:
Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
InChI:
InChI=1S/C21H22ClFN2O3/c22-18-8-15(23)1-2-20(18)27-11-17-9-19(24-28-17)21(26)25-10-14-4-12-3-13(5-14)7-16(25)6-12/h1-2,8-9,12-14,16H,3-7,10-11H2/t12-,13+,14+,16-
InChIKey:
CDVWIDRJWYHNOE-NAMSHAPFSA-N
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Cite this record
CBID:320305 http://www.chembase.cn/molecule-320305.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,3s,6r,8S)-4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane
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IUPAC Traditional name
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(1R,3s,6r,8S)-4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane
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Synonyms
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(1R*,3s,6r,8S*)-4-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-azatricyclo[4.3.1.1~3,8~]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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3
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H Donor
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0
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LogD (pH = 5.5)
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4.056206
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LogD (pH = 7.4)
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4.056206
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Log P
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4.056206
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Molar Refractivity
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103.0235 cm3
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Polarizability
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39.1571 Å3
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Polar Surface Area
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55.57 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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0
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Log P
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3.99
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LOG S
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-5.56
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Polar Surface Area
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55.57 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