-
phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
-
ChemBase ID:
129314
-
Molecular Formular:
C22H25NO2
-
Molecular Mass:
335.4394
-
Monoisotopic Mass:
335.18852905
-
SMILES and InChIs
SMILES:
CN1[C@@H]2C[C@H](c3ccc(C)cc3)[C@@H](C(=O)Oc3ccccc3)[C@H]1CC2
Canonical SMILES:
O=C([C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)C)Oc1ccccc1
InChI:
InChI=1S/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20(23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3/t17-,19+,20+,21-/m0/s1
InChIKey:
HIQHQNWJRSNELD-KCLUMXDGSA-N
-
Cite this record
CBID:129314 http://www.chembase.cn/molecule-129314.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
|
|
|
IUPAC Traditional name
|
phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
|
|
|
Synonyms
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
2
|
H Donor
|
0
|
LogD (pH = 5.5)
|
1.4492266
|
LogD (pH = 7.4)
|
3.0098708
|
Log P
|
4.682616
|
Molar Refractivity
|
99.3289 cm3
|
Polarizability
|
39.095142 Å3
|
Polar Surface Area
|
29.54 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent