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(2R,6R)-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid
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ChemBase ID:
420060
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Molecular Formular:
C21H24N2O5
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Molecular Mass:
384.42566
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Monoisotopic Mass:
384.16852188
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SMILES and InChIs
SMILES:
[C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
Canonical SMILES:
COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1[nH]cc(c(=O)c1C)C)C(=O)O
InChI:
InChI=1S/C21H24N2O5/c1-12-7-22-16(13(2)18(12)24)9-23-8-15-14-5-4-6-17(27-3)19(14)28-11-21(15,10-23)20(25)26/h4-7,15H,8-11H2,1-3H3,(H,22,24)(H,25,26)/t15-,21-/m1/s1
InChIKey:
CWRRKZFMFSCSRO-QVKFZJNVSA-N
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Cite this record
CBID:420060 http://www.chembase.cn/molecule-420060.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,6R)-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid
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IUPAC Traditional name
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(2R,6R)-4-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid
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Synonyms
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(3aR*,9bR*)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid
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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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2.9924314
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-1.0379225
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LogD (pH = 7.4)
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-1.0736917
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Log P
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-1.0382336
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Molar Refractivity
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104.5545 cm3
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Polarizability
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39.9097 Å3
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Polar Surface Area
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88.1 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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6
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H Donor
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2
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Log P
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2.26
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LOG S
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-6.0
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Polar Surface Area
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91.86 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