Common name
(3R)-3-benzyl-1-methyl-pyrrolidine
IUPAC name
(3R)-3-benzyl-1-methyl-pyrrolidine
SMILES
c1(ccccc1)CC2CN(CC2)C
Common name
(3R)-3-benzyl-1-methyl-pyrrolidine
IUPAC name
(3R)-3-benzyl-1-methyl-pyrrolidine
SMILES
c1(ccccc1)CC2CN(CC2)C
INCHI
InChI=1S/C12H17N/c1-13-8-7-12(10-13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1
FORMULA
C12H17N
Common name
(3R)-3-benzyl-1-methyl-pyrrolidine
IUPAC name
(3R)-3-benzyl-1-methyl-pyrrolidine
Molecular weight
175.270
clogP
2.741
clogS
-2.644
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
3.24
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00369 | Darifenacin |
|
Muscarinic Antagonists; Antispasmodic Agents; Genito Urinary System and Sex Hormones; Drugs for Urinary Frequency and Incontinence; Urological Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of overactive bladder with symptoms of urge urinary incontinence, urgency and frequency. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3iw7_ligand_2_3.mol2 | 3iw7 | 0.77551 | -8.10 | C(C1CCN(C=O)CC1)c1ccccc1 | 15 |
| 2wap_ligand_2_0.mol2 | 2wap | 0.77551 | -8.01 | c1(ccccc1)CC1CCN(C=O)CC1 | 15 |
| 1is0_ligand_4_488.mol2 | 1is0 | 0.759259 | -6.11 | c1(ccccc1)[C@@H]1[C@@H](C(=O)NCC)C1 | 14 |
| 5e8r_ligand_1_2.mol2 | 5e8r | 0.744681 | -6.59 | c1cc(ccc1)[C@H]1C[NH2+]CC1 | 11 |
| 1ksn_ligand_1_0.mol2 | 1ksn | 0.74 | -7.29 | c1cccc(c1)[C@H]1CC[N+](CC1)O | 13 |
| 4djh_ligand_2_14.mol2 | 4djh | 0.730769 | -7.65 | c1(cc(ccc1)O)[C@]1([C@H](C[N@H+](C)CC1)C)C | 16 |
| 2ze1_ligand_2_1.mol2 | 2ze1 | 0.730769 | -6.99 | C[N@H+]1[C@H](c2ccccc2)CCC1 | 12 |
214 ,
22
