Common name
1-[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
IUPAC name
1-[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
SMILES
CNC[C@@H]1O[C@@]2(OC1)CC[C@H](CC2)C(C)(C)C
Common name
1-[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
IUPAC name
1-[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
SMILES
CNC[C@@H]1O[C@@]2(OC1)CC[C@H](CC2)C(C)(C)C
INCHI
InChI=1S/C14H27NO2/c1-13(2,3)11-5-7-14(8-6-11)16-10-12(17-14)9-15-4/h11-12,15H,5-10H2,1-4H3/t11-,12-,14+/m0/s1
FORMULA
C14H27NO2
Common name
1-[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
IUPAC name
1-[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
Molecular weight
241.370
clogP
2.595
clogS
-3.167
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
30.49
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 |
|---|---|---|---|---|---|
| 5bs4_ligand_frag_6.mol2 | 5bs4 | 0.656716 | -6.15 | O1C[C@@H]([C@H]2CCO[C@@H]12)[NH2+]C | 10 |
| 5bry_ligand_frag_8.mol2 | 5bry | 0.656716 | -6.11 | C1CO[C@H]2OC[C@@H]([C@@H]12)[NH2+]C | 10 |
| 1njj_ligand.mol2 | 1njj | 0.64557 | -6.71 | [C@@H]1(O[C@@H]2[C@H](C[C@@H]([NH3+])[C@@H]([C@H]2O)O[C@@H]2[C@H](O)[C@@H]([NH2+]C)[C@](O)(C)CO2)[NH3+])[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H](O1)[C@@H](O)C | 35 |
| 2iyf_ligand_2_18.mol2 | 2iyf | 0.645161 | -6.04 | [C@@H]1([C@@H]([C@H](C[C@H](O1)C)[NH+](C)C)O)O | 12 |
| 4u2y_ligand.mol2 | 4u2y | 0.641975 | -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 | 0.635135 | -6.51 | C(C)[NH2+][C@@H]1[C@H]2CCCO[C@H]2OC1 | 12 |
| 2jjb_ligand.mol2 | 2jjb | 0.616279 | -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 | 0.602273 | -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 |
| 2iyf_ligand_1_5.mol2 | 2iyf | 0.583333 | -5.99 | C1[C@@H]([C@H](C[C@H](O1)C)[NH+](C)C)O | 11 |
100 ,
11
