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(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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ChemBase ID:
510125
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Molecular Formular:
C19H19F2N3O2
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Molecular Mass:
359.3698664
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Monoisotopic Mass:
359.1445333
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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)c1ncoc1
Canonical SMILES:
Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cocn1
InChI:
InChI=1S/C19H19F2N3O2/c20-13-5-12(6-14(21)7-13)15-8-24(19(25)16-9-26-10-22-16)17-11-1-3-23(4-2-11)18(15)17/h5-7,9-11,15,17-18H,1-4,8H2/t15-,17-,18-/m1/s1
InChIKey:
OEHMVDDHXGRMTJ-KBAYOESNSA-N
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Cite this record
CBID:510125 http://www.chembase.cn/molecule-510125.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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IUPAC Traditional name
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(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
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Synonyms
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(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(1,3-oxazol-4-ylcarbonyl)-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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3
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H Donor
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0
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LogD (pH = 5.5)
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0.5007137
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LogD (pH = 7.4)
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1.7236204
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Log P
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1.8213623
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Molar Refractivity
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90.7483 cm3
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Polarizability
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34.106087 Å3
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Polar Surface Area
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49.58 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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4
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H Donor
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0
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Log P
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1.01
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LOG S
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-2.68
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Polar Surface Area
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49.58 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