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(2R,6R)-4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid
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ChemBase ID:
360386
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Molecular Formular:
C20H26N2O5
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Molecular Mass:
374.43084
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Monoisotopic Mass:
374.18417194
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SMILES and InChIs
SMILES:
[C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)C(=O)O
Canonical SMILES:
C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
InChI:
InChI=1S/C20H26N2O5/c1-13-7-22(8-14(2)27-13)18(23)10-21-9-16-15-5-3-4-6-17(15)26-12-20(16,11-21)19(24)25/h3-6,13-14,16H,7-12H2,1-2H3,(H,24,25)/t13-,14+,16-,20-/m1/s1
InChIKey:
FOZFNICSMWMBMX-FKEXNYPISA-N
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Cite this record
CBID:360386 http://www.chembase.cn/molecule-360386.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,6R)-4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-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-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-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-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-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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2.9753044
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-1.8808813
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LogD (pH = 7.4)
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-1.965254
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Log P
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-1.8823458
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Molar Refractivity
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98.2715 cm3
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Polarizability
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38.582203 Å3
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Polar Surface Area
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79.31 Å2
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Rotatable Bonds
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3
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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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1
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Log P
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2.66
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LOG S
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-4.2
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Polar Surface Area
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79.31 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent