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[(2S,6S)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

ChemBase ID: 470688
Molecular Formular: C19H25N3O3
Molecular Mass: 343.4201
Monoisotopic Mass: 343.18959168
SMILES and InChIs

SMILES:
[C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cn(nc1)CC)CO
Canonical SMILES:
OC[C@@]12COc3c([C@H]2CN(C1)Cc1cnn(c1)CC)ccc(c3)OC
InChI:
InChI=1S/C19H25N3O3/c1-3-22-9-14(7-20-22)8-21-10-17-16-5-4-15(24-2)6-18(16)25-13-19(17,11-21)12-23/h4-7,9,17,23H,3,8,10-13H2,1-2H3/t17-,19-/m1/s1
InChIKey:
SBJIGASBEZGFPL-IEBWSBKVSA-N

Cite this record

CBID:470688 http://www.chembase.cn/molecule-470688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S,6S)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol
IUPAC Traditional name
[(2S,6S)-4-[(1-ethylpyrazol-4-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol
Synonyms
[(3aS*,9bS*)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33998815 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 14.97803  H Acceptors
H Donor LogD (pH = 5.5) -1.5795242 
LogD (pH = 7.4) 0.19291526  Log P 0.9885508 
Molar Refractivity 107.4445 cm3 Polarizability 37.02897 Å3
Polar Surface Area 59.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.06  LOG S -1.6 
Polar Surface Area 59.75 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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