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(8S)-6-butyl-2-(3-nitrophenyl)-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:
195726
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Molecular Formular:
C24H24N4O4
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Molecular Mass:
432.47176
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Monoisotopic Mass:
432.17975527
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
Canonical SMILES:
CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
InChI:
InChI=1S/C24H24N4O4/c1-2-3-11-26-14-21(29)27-20(24(26)30)13-18-17-9-4-5-10-19(17)25-22(18)23(27)15-7-6-8-16(12-15)28(31)32/h4-10,12,20,23,25H,2-3,11,13-14H2,1H3/t20-,23?/m0/s1
InChIKey:
OLXMLQFLHYUYDF-AJZOCDQUSA-N
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Cite this record
CBID:195726 http://www.chembase.cn/molecule-195726.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-butyl-2-(3-nitrophenyl)-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-butyl-2-(3-nitrophenyl)-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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15.169917
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.27999
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LogD (pH = 7.4)
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3.27999
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Log P
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3.27999
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Molar Refractivity
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119.513 cm3
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Polarizability
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46.34496 Å3
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Polar Surface Area
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102.23 Å2
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Rotatable Bonds
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5
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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