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(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(2-methylpropyl)-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:
210280
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Molecular Formular:
C28H33N3O4
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Molecular Mass:
475.57932
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Monoisotopic Mass:
475.24710655
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SMILES and InChIs
SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(C)C)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
Canonical SMILES:
CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC(C)C
InChI:
InChI=1S/C28H33N3O4/c1-6-35-25-18(11-9-13-22(25)34-5)20-15-31-23(32)16-30(14-17(2)3)27(33)28(31,4)26-24(20)19-10-7-8-12-21(19)29-26/h7-13,17,20,29H,6,14-16H2,1-5H3/t20?,28-/m0/s1
InChIKey:
SVZSZACYYQDDAL-GPIXMLASSA-N
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Cite this record
CBID:210280 http://www.chembase.cn/molecule-210280.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(2-methylpropyl)-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-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(2-methylpropyl)-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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14.901115
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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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3.449178
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LogD (pH = 7.4)
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3.449178
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Log P
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3.449178
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Molar Refractivity
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134.731 cm3
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Polarizability
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53.209976 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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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers
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Show
data source
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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