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(8S)-6-cyclopropyl-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:
200533
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Molecular Formular:
C25H25N3O4
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Molecular Mass:
431.4837
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Monoisotopic Mass:
431.1845063
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CC1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CC1
InChI:
InChI=1S/C25H25N3O4/c1-31-20-10-7-14(11-21(20)32-2)24-23-17(16-5-3-4-6-18(16)26-23)12-19-25(30)27(15-8-9-15)13-22(29)28(19)24/h3-7,10-11,15,19,24,26H,8-9,12-13H2,1-2H3/t19-,24?/m0/s1
InChIKey:
SPEXCWIRFBJNLI-XGLRFROISA-N
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Cite this record
CBID:200533 http://www.chembase.cn/molecule-200533.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-cyclopropyl-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-cyclopropyl-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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2.166329
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LogD (pH = 7.4)
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2.166329
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Log P
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2.166329
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Molar Refractivity
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118.4523 cm3
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Polarizability
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46.953224 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)
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