-
(3S,3aR,4R,4aS,8aR,9aS)-4-{2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl}-3-methyl-dodecahydronaphtho[2,3-c]furan-1-one
-
ChemBase ID:
127701
-
Molecular Formular:
C22H35NO2
-
Molecular Mass:
345.5188
-
Monoisotopic Mass:
345.26677937
-
SMILES and InChIs
SMILES:
O=C1O[C@H]([C@@H]2[C@H](C=C[C@@H]3N(C)[C@@H](C)CCC3)[C@@H]3[C@H](CCCC3)C[C@H]12)C
Canonical SMILES:
C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](C=C[C@H]1CCC[C@@H](N1C)C)[C@H]1CCCC[C@@H]1C2
InChI:
InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
InChIKey:
FMPNFDSPHNUFOS-DEPSAMCGSA-N
-
Cite this record
CBID:127701 http://www.chembase.cn/molecule-127701.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3S,3aR,4R,4aS,8aR,9aS)-4-{2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl}-3-methyl-dodecahydronaphtho[2,3-c]furan-1-one
|
|
|
IUPAC Traditional name
|
(3S,3aR,4R,4aS,8aR,9aS)-4-{2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl}-3-methyl-decahydro-3H-naphtho[2,3-c]furan-1-one
|
|
|
Synonyms
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
CHEMBL
|
|
Chemspider ID
|
|
IUPHAR ligand ID
|
|
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)
|
1.2873052
|
LogD (pH = 7.4)
|
2.898734
|
Log P
|
4.467865
|
Molar Refractivity
|
102.2695 cm3
|
Polarizability
|
40.390057 Å3
|
Polar Surface Area
|
29.54 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent