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(2R,6R)-10-methoxy-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid
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ChemBase ID:
370258
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Molecular Formular:
C20H25NO6
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Molecular Mass:
375.4156
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Monoisotopic Mass:
375.16818753
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SMILES and InChIs
SMILES:
[C@@]12([C@H](CN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)c1c(OC2)c(OC)ccc1)C(=O)O
Canonical SMILES:
COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)C(=O)O
InChI:
InChI=1S/C20H25NO6/c1-26-16-4-2-3-14-15-9-21(18(23)12-5-7-13(22)8-6-12)10-20(15,19(24)25)11-27-17(14)16/h2-4,12-13,15,22H,5-11H2,1H3,(H,24,25)/t12-,13+,15-,20-/m1/s1
InChIKey:
GAJSRGBWOZCXMV-UHTBIJDUSA-N
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Cite this record
CBID:370258 http://www.chembase.cn/molecule-370258.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,6R)-10-methoxy-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-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)-10-methoxy-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-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-[(cis-4-hydroxycyclohexyl)carbonyl]-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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3.9039936
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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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LogD (pH = 5.5)
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-0.6963439
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LogD (pH = 7.4)
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-2.3059978
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Log P
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0.90555143
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Molar Refractivity
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96.2653 cm3
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Polarizability
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37.69611 Å3
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Polar Surface Area
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96.3 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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2
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Log P
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1.69
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LOG S
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-3.38
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Polar Surface Area
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96.3 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