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(1S,5R)-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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ChemBase ID:
420040
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Molecular Formular:
C20H25N5O2
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Molecular Mass:
367.4448
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Monoisotopic Mass:
367.20082507
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SMILES and InChIs
SMILES:
c1(nn(c(c1)C)CC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
Canonical SMILES:
CCn1nc(cc1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
InChI:
InChI=1S/C20H25N5O2/c1-3-25-14(2)10-18(22-25)20(27)23-11-15-7-8-17(13-23)24(19(15)26)12-16-6-4-5-9-21-16/h4-6,9-10,15,17H,3,7-8,11-13H2,1-2H3/t15-,17+/m0/s1
InChIKey:
PPYYFVOVHDMMII-DOTOQJQBSA-N
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Cite this record
CBID:420040 http://www.chembase.cn/molecule-420040.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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IUPAC Traditional name
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(1S,5R)-3-(1-ethyl-5-methylpyrazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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Synonyms
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(1S*,5R*)-3-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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0.96958387
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LogD (pH = 7.4)
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0.98703283
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Log P
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0.9872602
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Molar Refractivity
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112.8377 cm3
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Polarizability
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38.54408 Å3
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Polar Surface Area
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71.33 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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-0.9
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LOG S
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-1.12
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Polar Surface Area
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71.33 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