Common name
1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
IUPAC name
1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
SMILES
CNC[C@@H]1OC2(OC1)CCCCC2
Common name
1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
IUPAC name
1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
SMILES
CNC[C@@H]1OC2(OC1)CCCCC2
INCHI
InChI=1S/C10H19NO2/c1-11-7-9-8-12-10(13-9)5-3-2-4-6-10/h9,11H,2-8H2,1H3/t9-/m0/s1
FORMULA
C10H19NO2
Common name
1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
IUPAC name
1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-N-methylmethanamine
Molecular weight
185.263
clogP
1.792
clogS
-2.182
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
30.49
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03266 | spiroxamine |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fh8_ligand.mol2 | 1fh8 | 0.531646 | -7.58 | [C@@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H](C[NH2+]CC1)O | 18 |
| 1v0l_ligand.mol2 | 1v0l | 0.531646 | -7.58 | [NH2+]1C[C@@H](O)[C@H](O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CC1 | 18 |
| 1v0n_ligand.mol2 | 1v0n | 0.531646 | -7.55 | [NH2+]1C[C@@H](O)[C@H](O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CC1 | 18 |
| 4hp0_ligand.mol2 | 4hp0 | 0.52 | -8.78 | C1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)[C@H]([NH2+]1)CO | 54 |
| 4hpi_ligand.mol2 | 4hpi | 0.52 | -8.03 | C1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)NC(=O)C)O)NC(=O)C)[C@H]([NH2+]1)CO | 40 |
| 1f4y_ligand.mol2 | 1f4y | 0.52 | -6.86 | [C@H]1([C@@H](OC)[C@@H](O)[C@H](NC(=O)[C@@H](CCO)O)[C@H](O1)C)O[C@@H]1[C@@H](OC)O[C@@H]([C@H]([C@@H]1O)NC(=O)[C@@H](CCO)O)C | 38 |
| 1m7d_ligand.mol2 | 1m7d | 0.516129 | -8.58 | [C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@@H](O1)C)O[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@@H]1[C@H]([C@H](OC)O[C@@H]([C@H]1O)CO)NC(=O)C | 36 |
| 1ugx_ligand.mol2 | 1ugx | 0.516129 | -6.61 | [C@@H]1([C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O[C@@H]1[C@H]([C@H](O[C@H](CO)[C@@H]1O)OC)NC(=O)C | 28 |
101 ,
11
