-
{5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]furan-2-yl}methanol
-
ChemBase ID:
460314
-
Molecular Formular:
C22H24N2O5
-
Molecular Mass:
396.43636
-
Monoisotopic Mass:
396.16852188
-
SMILES and InChIs
SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1oc(cc1)CO
Canonical SMILES:
OCc1ccc(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C22H24N2O5/c25-11-15-2-4-18(29-15)22(26)24-10-16(14-1-3-17-19(9-14)28-12-27-17)21-20(24)13-5-7-23(21)8-6-13/h1-4,9,13,16,20-21,25H,5-8,10-12H2/t16-,20+,21+/m0/s1
InChIKey:
COBLMEUXBTWEPO-ZLGUVYLKSA-N
-
Cite this record
CBID:460314 http://www.chembase.cn/molecule-460314.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
{5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]furan-2-yl}methanol
|
|
|
IUPAC Traditional name
|
{5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]furan-2-yl}methanol
|
|
|
Synonyms
|
(5-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-2-furyl)methanol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.640482
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-0.9327261
|
LogD (pH = 7.4)
|
0.6985486
|
Log P
|
1.0443481
|
Molar Refractivity
|
104.8293 cm3
|
Polarizability
|
40.506836 Å3
|
Polar Surface Area
|
75.38 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
1.62
|
LOG S
|
-3.47
|
Polar Surface Area
|
75.38 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent