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methyl (2R)-2-[(2S,4S,5R)-5-ethenyl-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-hydroxypropanoate
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ChemBase ID:
306262
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Molecular Formular:
C21H26N2O3
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Molecular Mass:
354.44274
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Monoisotopic Mass:
354.1943427
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SMILES and InChIs
SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2N(CC1)C[C@@H]([C@H](C2)[C@H](CO)C(=O)OC)C=C
Canonical SMILES:
C=C[C@H]1CN2CCc3c([C@@H]2C[C@@H]1[C@@H](C(=O)OC)CO)[nH]c1c3cccc1
InChI:
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17-,19-/m0/s1
InChIKey:
JGKCGXVOATXMRM-UHEFJODHSA-N
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Cite this record
CBID:306262 http://www.chembase.cn/molecule-306262.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2R)-2-[(2S,4S,5R)-5-ethenyl-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-hydroxypropanoate
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IUPAC Traditional name
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methyl (2R)-2-[(2S,4S,5R)-5-ethenyl-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-hydroxypropanoate
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Synonyms
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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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15.193451
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.29409048
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LogD (pH = 7.4)
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1.8972244
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Log P
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2.208436
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Molar Refractivity
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101.7365 cm3
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Polarizability
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40.608994 Å3
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Polar Surface Area
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65.56 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
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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95.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent