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(8S)-2-(4-methylphenyl)-6-pentyl-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:
200232
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Molecular Formular:
C26H29N3O2
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Molecular Mass:
415.52736
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Monoisotopic Mass:
415.22597718
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SMILES and InChIs
SMILES:
N12[C@H](C(=O)N(CC2=O)CCCCC)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
Canonical SMILES:
CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2
InChI:
InChI=1S/C26H29N3O2/c1-3-4-7-14-28-16-23(30)29-22(26(28)31)15-20-19-8-5-6-9-21(19)27-24(20)25(29)18-12-10-17(2)11-13-18/h5-6,8-13,22,25,27H,3-4,7,14-16H2,1-2H3/t22-,25?/m0/s1
InChIKey:
WOQKADFAKOYWEV-XADRRFQNSA-N
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Cite this record
CBID:200232 http://www.chembase.cn/molecule-200232.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-2-(4-methylphenyl)-6-pentyl-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)-2-(4-methylphenyl)-6-pentyl-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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15.169946
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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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4.297996
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LogD (pH = 7.4)
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4.297996
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Log P
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4.297996
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Molar Refractivity
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121.8305 cm3
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Polarizability
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48.119873 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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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