-
(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-2-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octane
-
ChemBase ID:
129318
-
Molecular Formular:
C19H25IN2O
-
Molecular Mass:
424.31907
-
Monoisotopic Mass:
424.10116143
-
SMILES and InChIs
SMILES:
CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)c1ccc(cc1)I)C(=O)N1CCCC1
Canonical SMILES:
Ic1ccc(cc1)[C@H]1C[C@@H]2CC[C@H]([C@@H]1C(=O)N1CCCC1)N2C
InChI:
InChI=1S/C19H25IN2O/c1-21-15-8-9-17(21)18(19(23)22-10-2-3-11-22)16(12-15)13-4-6-14(20)7-5-13/h4-7,15-18H,2-3,8-12H2,1H3/t15-,16+,17+,18-/m0/s1
InChIKey:
HPQILAIJSLHQQC-MLHJIOFPSA-N
-
Cite this record
CBID:129318 http://www.chembase.cn/molecule-129318.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-2-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octane
|
|
|
IUPAC Traditional name
|
(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-2-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octane
|
|
|
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)
|
-0.062437788
|
LogD (pH = 7.4)
|
1.1631249
|
Log P
|
3.3404937
|
Molar Refractivity
|
102.2601 cm3
|
Polarizability
|
39.82111 Å3
|
Polar Surface Area
|
23.55 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Pharmacology Properties
Bioassay(PubChem)
Legal Status
|
Legal
|
Show
data source
|
|
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent