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6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid
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ChemBase ID:
195452
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Molecular Formular:
C19H22N2O2
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Molecular Mass:
310.39018
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Monoisotopic Mass:
310.16812795
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SMILES and InChIs
SMILES:
C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cc(c(c1)C)C)C(=O)O
Canonical SMILES:
Cc1cc2nc3c(nc2cc1C)C1(C(C3(CC1)C(=O)O)(C)C)C
InChI:
InChI=1S/C19H22N2O2/c1-10-8-12-13(9-11(10)2)21-15-14(20-12)18(5)6-7-19(15,16(22)23)17(18,3)4/h8-9H,6-7H2,1-5H3,(H,22,23)
InChIKey:
OVYNUABZJBLWSS-UHFFFAOYSA-N
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Cite this record
CBID:195452 http://www.chembase.cn/molecule-195452.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid
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IUPAC Traditional name
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6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid
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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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4.2249293
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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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3.2982621
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LogD (pH = 7.4)
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1.5773739
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Log P
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4.594473
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Molar Refractivity
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86.6561 cm3
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Polarizability
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35.204357 Å3
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Polar Surface Area
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63.08 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
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