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(2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid
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ChemBase ID:
470221
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Molecular Formular:
C21H23NO5
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Molecular Mass:
369.41102
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Monoisotopic Mass:
369.15762284
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SMILES and InChIs
SMILES:
[C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cc(c(cc1)OC)OC)C(=O)O
Canonical SMILES:
COc1cc(ccc1OC)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
InChI:
InChI=1S/C21H23NO5/c1-25-18-8-7-14(9-19(18)26-2)10-22-11-16-15-5-3-4-6-17(15)27-13-21(16,12-22)20(23)24/h3-9,16H,10-13H2,1-2H3,(H,23,24)/t16-,21-/m1/s1
InChIKey:
XBNHJBHPOPOJEH-IIBYNOLFSA-N
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Cite this record
CBID:470221 http://www.chembase.cn/molecule-470221.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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-(3,4-dimethoxybenzyl)-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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2.7624123
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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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-0.21255262
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LogD (pH = 7.4)
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-0.21781604
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Log P
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-0.2122665
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Molar Refractivity
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100.1982 cm3
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Polarizability
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39.111214 Å3
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Polar Surface Area
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68.23 Å2
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Rotatable Bonds
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5
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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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3.09
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LOG S
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-6.6
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Polar Surface Area
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68.23 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent