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(1R,5S,6R,7S)-3-methyl-6-[4-(pyridin-3-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
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ChemBase ID:
398749
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Molecular Formular:
C19H22N4O3
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Molecular Mass:
354.40298
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Monoisotopic Mass:
354.16919058
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SMILES and InChIs
SMILES:
[C@H]12[C@@H](C(=O)N3CCN(CC3)c3cnccc3)[C@H]3O[C@]1(CN(C2=O)C)C=C3
Canonical SMILES:
O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N1CCN(CC1)c1cccnc1
InChI:
InChI=1S/C19H22N4O3/c1-21-12-19-5-4-14(26-19)15(16(19)18(21)25)17(24)23-9-7-22(8-10-23)13-3-2-6-20-11-13/h2-6,11,14-16H,7-10,12H2,1H3/t14-,15-,16+,19-/m0/s1
InChIKey:
MYVCPWMSZKYEBW-GGXPGOJBSA-N
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Cite this record
CBID:398749 http://www.chembase.cn/molecule-398749.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,5S,6R,7S)-3-methyl-6-[4-(pyridin-3-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
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IUPAC Traditional name
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(1R,5S,6R,7S)-3-methyl-6-[4-(pyridin-3-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
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Synonyms
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(1R*,5S*,6R*,7S*)-3-methyl-6-{[4-(3-pyridinyl)-1-piperazinyl]carbonyl}-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-4-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)
Acid pKa
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16.399246
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-0.97126997
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LogD (pH = 7.4)
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-0.6892113
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Log P
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-0.6834941
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Molar Refractivity
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95.9588 cm3
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Polarizability
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36.345413 Å3
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Polar Surface Area
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65.98 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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0.11
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LOG S
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-3.19
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Polar Surface Area
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65.98 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