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(8S)-6-(furan-2-ylmethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
200030
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Molecular Formular:
C20H19N3O3
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Molecular Mass:
349.38316
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Monoisotopic Mass:
349.14264148
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SMILES and InChIs
SMILES:
c12c(C[C@@H]3N(C(=O)CN(C3=O)Cc3occc3)C2C)c2c([nH]1)cccc2
Canonical SMILES:
O=C1CN(Cc2ccco2)C(=O)[C@H]2N1C(C)c1c(C2)c2c([nH]1)cccc2
InChI:
InChI=1S/C20H19N3O3/c1-12-19-15(14-6-2-3-7-16(14)21-19)9-17-20(25)22(11-18(24)23(12)17)10-13-5-4-8-26-13/h2-8,12,17,21H,9-11H2,1H3/t12?,17-/m0/s1
InChIKey:
TWIAYLVYIVFTGO-TYJDENFWSA-N
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Cite this record
CBID:200030 http://www.chembase.cn/molecule-200030.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-(furan-2-ylmethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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(8S)-6-(furan-2-ylmethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.286969
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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1.4331615
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LogD (pH = 7.4)
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1.4331615
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Log P
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1.4331615
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Molar Refractivity
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95.4542 cm3
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Polarizability
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37.67021 Å3
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Polar Surface Area
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69.55 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent