-
(8S)-2-(3-methoxyphenyl)-6-(1-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
-
ChemBase ID:
200110
-
Molecular Formular:
C29H27N3O3
-
Molecular Mass:
465.54298
-
Monoisotopic Mass:
465.20524174
-
SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(c1ccccc1)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(c1ccccc1)C
InChI:
InChI=1S/C29H27N3O3/c1-18(19-9-4-3-5-10-19)31-17-26(33)32-25(29(31)34)16-23-22-13-6-7-14-24(22)30-27(23)28(32)20-11-8-12-21(15-20)35-2/h3-15,18,25,28,30H,16-17H2,1-2H3/t18?,25-,28?/m0/s1
InChIKey:
JVVCCBJXBOTVHX-XEQWYGBPSA-N
-
Cite this record
CBID:200110 http://www.chembase.cn/molecule-200110.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(8S)-2-(3-methoxyphenyl)-6-(1-phenylethyl)-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)-2-(3-methoxyphenyl)-6-(1-phenylethyl)-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
|
15.169888
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.9994838
|
LogD (pH = 7.4)
|
3.9994838
|
Log P
|
3.9994838
|
Molar Refractivity
|
133.8093 cm3
|
Polarizability
|
52.934246 Å3
|
Polar Surface Area
|
65.64 Å2
|
Rotatable Bonds
|
4
|
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