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(2S)-9-(4-ethylphenyl)-2-methyl-4-(2-phenylethyl)-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:
210156
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Molecular Formular:
C31H31N3O2
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Molecular Mass:
477.59674
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Monoisotopic Mass:
477.24162725
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SMILES and InChIs
SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccccc1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
Canonical SMILES:
CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccccc1
InChI:
InChI=1S/C31H31N3O2/c1-3-21-13-15-23(16-14-21)25-19-34-27(35)20-33(18-17-22-9-5-4-6-10-22)30(36)31(34,2)29-28(25)24-11-7-8-12-26(24)32-29/h4-16,25,32H,3,17-20H2,1-2H3/t25?,31-/m0/s1
InChIKey:
MSIQJWXLCNEFNB-KHTLXAHUSA-N
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Cite this record
CBID:210156 http://www.chembase.cn/molecule-210156.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-(2-phenylethyl)-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-(2-phenylethyl)-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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5.134534
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LogD (pH = 7.4)
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5.134534
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Log P
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5.134534
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Molar Refractivity
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142.3216 cm3
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Polarizability
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55.899586 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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5
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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