-
(8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
-
ChemBase ID:
200243
-
Molecular Formular:
C17H19N3O3
-
Molecular Mass:
313.35106
-
Monoisotopic Mass:
313.14264148
-
SMILES and InChIs
SMILES:
c12c(C[C@@H]3N(C(=O)CN(C3=O)CCO)C2C)c2c([nH]1)cccc2
Canonical SMILES:
OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
InChI:
InChI=1S/C17H19N3O3/c1-10-16-12(11-4-2-3-5-13(11)18-16)8-14-17(23)19(6-7-21)9-15(22)20(10)14/h2-5,10,14,18,21H,6-9H2,1H3/t10?,14-/m0/s1
InChIKey:
XAMJMOMNYYXGTP-SBNLOKMTSA-N
-
Cite this record
CBID:200243 http://www.chembase.cn/molecule-200243.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
|
|
|
IUPAC Traditional name
|
(8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
15.105912
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-0.04166031
|
LogD (pH = 7.4)
|
-0.041660316
|
Log P
|
-0.04166031
|
Molar Refractivity
|
84.743 cm3
|
Polarizability
|
33.677475 Å3
|
Polar Surface Area
|
76.64 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent