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(2S)-9-(4-ethylphenyl)-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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ChemBase ID:
210226
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Molecular Formular:
C32H33N3O2
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Molecular Mass:
491.62332
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Monoisotopic Mass:
491.25727731
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SMILES and InChIs
SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
Canonical SMILES:
CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCc1ccccc1
InChI:
InChI=1S/C32H33N3O2/c1-3-22-15-17-24(18-16-22)26-20-35-28(36)21-34(19-9-12-23-10-5-4-6-11-23)31(37)32(35,2)30-29(26)25-13-7-8-14-27(25)33-30/h4-8,10-11,13-18,26,33H,3,9,12,19-21H2,1-2H3/t26?,32-/m0/s1
InChIKey:
XYWSVNIUEPYGSY-AKWYTYQQSA-N
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Cite this record
CBID:210226 http://www.chembase.cn/molecule-210226.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-9-(4-ethylphenyl)-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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IUPAC Traditional name
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(2S)-9-(4-ethylphenyl)-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-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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14.902283
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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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5.5791025
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LogD (pH = 7.4)
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5.5791025
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Log P
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5.5791025
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Molar Refractivity
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146.9226 cm3
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Polarizability
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57.745804 Å3
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Polar Surface Area
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56.41 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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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