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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

ChemBase ID: 470221
Molecular Formular: C21H23NO5
Molecular Mass: 369.41102
Monoisotopic Mass: 369.15762284
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

Cite this record

CBID:470221 http://www.chembase.cn/molecule-470221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
(3aR*,9bR*)-2-(3,4-dimethoxybenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33918539 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 2.7624123  H Acceptors
H Donor LogD (pH = 5.5) -0.21255262 
LogD (pH = 7.4) -0.21781604  Log P -0.2122665 
Molar Refractivity 100.1982 cm3 Polarizability 39.111214 Å3
Polar Surface Area 68.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.09  LOG S -6.6 
Polar Surface Area 68.23 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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