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(8S)-6-butyl-2-(3-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:
200299
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Molecular Formular:
C25H27N3O2
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Molecular Mass:
401.50078
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Monoisotopic Mass:
401.21032712
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC)c1c([nH]3)cccc1)c1cc(ccc1)C
Canonical SMILES:
CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
InChI:
InChI=1S/C25H27N3O2/c1-3-4-12-27-15-22(29)28-21(25(27)30)14-19-18-10-5-6-11-20(18)26-23(19)24(28)17-9-7-8-16(2)13-17/h5-11,13,21,24,26H,3-4,12,14-15H2,1-2H3/t21-,24?/m0/s1
InChIKey:
IQWHACXLXMSVQX-XEGCMXMBSA-N
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Cite this record
CBID:200299 http://www.chembase.cn/molecule-200299.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-butyl-2-(3-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-butyl-2-(3-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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15.169942
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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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3.8534272
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LogD (pH = 7.4)
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3.8534272
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Log P
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3.8534272
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Molar Refractivity
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117.2295 cm3
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Polarizability
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46.274727 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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4
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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