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(8S)-6-cyclohexyl-2-(3,4-dimethoxyphenyl)-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:
200575
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Molecular Formular:
C28H31N3O4
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Molecular Mass:
473.56344
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Monoisotopic Mass:
473.23145649
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCC1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCC1
InChI:
InChI=1S/C28H31N3O4/c1-34-23-13-12-17(14-24(23)35-2)27-26-20(19-10-6-7-11-21(19)29-26)15-22-28(33)30(16-25(32)31(22)27)18-8-4-3-5-9-18/h6-7,10-14,18,22,27,29H,3-5,8-9,15-16H2,1-2H3/t22-,27?/m0/s1
InChIKey:
FZCAYKAAJHLYPE-YMQLSTQVSA-N
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Cite this record
CBID:200575 http://www.chembase.cn/molecule-200575.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-cyclohexyl-2-(3,4-dimethoxyphenyl)-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-cyclohexyl-2-(3,4-dimethoxyphenyl)-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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15.169901
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.5000348
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LogD (pH = 7.4)
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3.5000348
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Log P
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3.5000348
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Molar Refractivity
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132.2553 cm3
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Polarizability
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52.47887 Å3
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Polar Surface Area
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74.87 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