Common name
N-[[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]methyl]-N-methylethanamine
IUPAC name
N-[[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]methyl]-N-methylethanamine
SMILES
CN(CC)C[C@@H]1OC2(OC1)CCCCC2
Common name
N-[[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]methyl]-N-methylethanamine
IUPAC name
N-[[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]methyl]-N-methylethanamine
SMILES
CN(CC)C[C@@H]1OC2(OC1)CCCCC2
INCHI
InChI=1S/C12H23NO2/c1-3-13(2)9-11-10-14-12(15-11)7-5-4-6-8-12/h11H,3-10H2,1-2H3/t11-/m0/s1
FORMULA
C12H23NO2
Common name
N-[[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]methyl]-N-methylethanamine
IUPAC name
N-[[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]methyl]-N-methylethanamine
Molecular weight
213.317
clogP
2.029
clogS
-2.265
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
21.7
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03266 | spiroxamine |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u2y_ligand.mol2 | 4u2y | 0.7125 | -8.53 | OC[C@@H]1[C@H]([C@@H]([C@@H](CO)[NH2+]1)O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1 | 23 |
| 5dgw_ligand_1_11.mol2 | 5dgw | 0.712329 | -6.51 | C(C)[NH2+][C@@H]1[C@H]2CCCO[C@H]2OC1 | 12 |
| 2jjb_ligand.mol2 | 2jjb | 0.662791 | -9.30 | O[C@H]1[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[N@@H+]2C[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O | 26 |
| 2wyn_ligand.mol2 | 2wyn | 0.647727 | -9.19 | OC[C@H]1[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[N@@H+]2C[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O | 27 |
| 2ydt_ligand.mol2 | 2ydt | 0.64557 | -7.39 | O[C@H]1C[NH2+][C@H]([C@@H]1O)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O | 19 |
| 2bvd_ligand.mol2 | 2bvd | 0.623529 | -7.69 | OC[C@@H]1[C@H]([C@@H](C[NH2+]C1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)O | 22 |
| 2xg9_ligand.mol2 | 2xg9 | 0.623529 | -7.33 | C1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@H]([NH2+]1)CO | 23 |
| 4v27_ligand.mol2 | 4v27 | 0.623529 | -7.27 | [C@H]1([C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@H](O)[C@H](C[NH2+]C1)CO | 22 |
| 5bs4_ligand_frag_6.mol2 | 5bs4 | 0.619718 | -6.15 | O1C[C@@H]([C@H]2CCO[C@@H]12)[NH2+]C | 10 |
105 ,
11
