-
(8S)-6-[(2-chlorophenyl)methyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
-
ChemBase ID:
195464
-
Molecular Formular:
C27H22ClN3O2
-
Molecular Mass:
455.93548
-
Monoisotopic Mass:
455.14005464
-
SMILES and InChIs
SMILES:
N12[C@H](C(=O)N(CC1=O)Cc1c(Cl)cccc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
Canonical SMILES:
O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)Cc1ccccc1Cl
InChI:
InChI=1S/C27H22ClN3O2/c28-21-12-6-4-10-18(21)15-30-16-24(32)31-23(27(30)33)14-20-19-11-5-7-13-22(19)29-25(20)26(31)17-8-2-1-3-9-17/h1-13,23,26,29H,14-16H2/t23-,26?/m0/s1
InChIKey:
VQVQAAAURYTMPK-ZZHFZYNASA-N
-
Cite this record
CBID:195464 http://www.chembase.cn/molecule-195464.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(8S)-6-[(2-chlorophenyl)methyl]-2-phenyl-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-chlorophenyl)methyl]-2-phenyl-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
|
15.169932
|
H Acceptors
|
2
|
H Donor
|
1
|
LogD (pH = 5.5)
|
4.3446245
|
LogD (pH = 7.4)
|
4.3446245
|
Log P
|
4.3446245
|
Molar Refractivity
|
127.7321 cm3
|
Polarizability
|
50.42761 Å3
|
Polar Surface Area
|
56.41 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Rare Derivatives of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent