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(1R,9R,10S)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
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ChemBase ID:
128114
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Molecular Formular:
C15H17ClN2O2
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Molecular Mass:
292.76068
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Monoisotopic Mass:
292.09785547
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SMILES and InChIs
SMILES:
Clc1ccc2O[C@@]34NC(=O)C[C@@H](c2c1)[C@H]3CN(C)CC4
Canonical SMILES:
CN1C[C@@H]2[C@H]3CC(=O)N[C@]2(CC1)Oc1c3cc(Cl)cc1
InChI:
InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10-,12+,15+/m0/s1
InChIKey:
MJRPHRMGEKCADU-JVLSTEMRSA-N
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Cite this record
CBID:128114 http://www.chembase.cn/molecule-128114.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,9R,10S)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
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IUPAC Traditional name
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Synonyms
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CAS Number
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Chemspider ID
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KEGG ID
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Unique Ingredient Identifier
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.819727
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.70811874
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LogD (pH = 7.4)
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1.0609018
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Log P
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1.859539
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Molar Refractivity
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75.951 cm3
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Polarizability
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30.005573 Å3
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Polar Surface Area
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41.57 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent