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(8S)-6-benzyl-2-(4-methylphenyl)-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:
200700
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Molecular Formular:
C28H25N3O2
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Molecular Mass:
435.517
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Monoisotopic Mass:
435.19467706
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SMILES and InChIs
SMILES:
N12[C@H](C(=O)N(CC2=O)Cc2ccccc2)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
Canonical SMILES:
Cc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
InChI:
InChI=1S/C28H25N3O2/c1-18-11-13-20(14-12-18)27-26-22(21-9-5-6-10-23(21)29-26)15-24-28(33)30(17-25(32)31(24)27)16-19-7-3-2-4-8-19/h2-14,24,27,29H,15-17H2,1H3/t24-,27?/m0/s1
InChIKey:
SXXXIGSAYLWYKZ-BXXZMZEQSA-N
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Cite this record
CBID:200700 http://www.chembase.cn/molecule-200700.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-benzyl-2-(4-methylphenyl)-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-benzyl-2-(4-methylphenyl)-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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15.169932
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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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4.254001
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LogD (pH = 7.4)
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4.254001
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Log P
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4.254001
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Molar Refractivity
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127.9685 cm3
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Polarizability
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50.35982 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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3
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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