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methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
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ChemBase ID:
304756
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Molecular Formular:
C22H26N2O4
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Molecular Mass:
382.45284
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Monoisotopic Mass:
382.18925732
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SMILES and InChIs
SMILES:
c1c(cc2c(c1)[C@@]13C(=C(C[C@]4([C@@H]1N(CC=C4)CC3)[C@@H](C)O)C(=O)OC)N2)OC
Canonical SMILES:
COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC=C3)[C@H](O)C)C(=O)OC
InChI:
InChI=1S/C22H26N2O4/c1-13(25)21-7-4-9-24-10-8-22(20(21)24)16-6-5-14(27-2)11-17(16)23-18(22)15(12-21)19(26)28-3/h4-7,11,13,20,23,25H,8-10,12H2,1-3H3/t13-,20+,21+,22+/m1/s1
InChIKey:
ASAFZNAXYPDIJR-MCLJMYSDSA-N
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Cite this record
CBID:304756 http://www.chembase.cn/molecule-304756.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
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IUPAC Traditional name
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methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
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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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13.563835
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.8094686
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LogD (pH = 7.4)
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-0.07157659
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Log P
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1.1213814
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Molar Refractivity
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109.3035 cm3
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Polarizability
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41.121357 Å3
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Polar Surface Area
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71.03 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
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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98.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent