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(2R,6R)-4-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid
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ChemBase ID:
370189
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Molecular Formular:
C18H19N3O6
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Molecular Mass:
373.35996
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Monoisotopic Mass:
373.12738534
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SMILES and InChIs
SMILES:
[C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
Canonical SMILES:
COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChI:
InChI=1S/C18H19N3O6/c1-26-13-4-2-3-11-12-7-21(6-10-5-14(22)20-17(25)19-10)8-18(12,16(23)24)9-27-15(11)13/h2-5,12H,6-9H2,1H3,(H,23,24)(H2,19,20,22,25)/t12-,18-/m1/s1
InChIKey:
KMEZECFCPCZXBW-KZULUSFZSA-N
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Cite this record
CBID:370189 http://www.chembase.cn/molecule-370189.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,6R)-4-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-10-methoxy-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-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]-10-methoxy-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-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-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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2.8582041
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-2.957259
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LogD (pH = 7.4)
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-3.0181706
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Log P
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-2.9584408
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Molar Refractivity
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94.1932 cm3
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Polarizability
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35.94062 Å3
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Polar Surface Area
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117.2 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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3
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Log P
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1.37
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LOG S
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-3.09
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Polar Surface Area
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124.72 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent