Responsive image

Common name

[(1'S,5'R)-spiro[2,3,4,5-tetrahydropyrrole-1,8'-8λ4-azabicyclo[3.2.1]octane]-3'-yl] 2-hydroxyacetate

IUPAC name

[(1'S,5'R)-spiro[2,3,4,5-tetrahydropyrrole-1,8'-8λ4-azabicyclo[3.2.1]octane]-3'-yl] 2-hydroxyacetate

SMILES

OCC(=O)OC1CC2[N]3(C(C1)CC2)CCCC3

Common name

[(1'S,5'R)-spiro[2,3,4,5-tetrahydropyrrole-1,8'-8λ4-azabicyclo[3.2.1]octane]-3'-yl] 2-hydroxyacetate

IUPAC name

[(1'S,5'R)-spiro[2,3,4,5-tetrahydropyrrole-1,8'-8λ4-azabicyclo[3.2.1]octane]-3'-yl] 2-hydroxyacetate

SMILES

OCC(=O)OC1CC2[N]3(C(C1)CC2)CCCC3

INCHI

InChI=1S/C13H22NO3/c15-9-13(16)17-12-7-10-3-4-11(8-12)14(10)5-1-2-6-14/h10-12,15H,1-9H2/t10-,11+,12-

FORMULA

C13H22NO3

Responsive image

Common name

[(1'S,5'R)-spiro[2,3,4,5-tetrahydropyrrole-1,8'-8λ4-azabicyclo[3.2.1]octane]-3'-yl] 2-hydroxyacetate

IUPAC name

[(1'S,5'R)-spiro[2,3,4,5-tetrahydropyrrole-1,8'-8λ4-azabicyclo[3.2.1]octane]-3'-yl] 2-hydroxyacetate





Molecular weight

240.319

clogP

-1.645

clogS

-1.818

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

46.53

Number of Rings

3

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00097 Trospium Responsive image Muscarinic Antagonists; Parasympatholytics; Genito Urinary System and Sex Hormones; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Drugs for Urinary Frequency and Incontinence; Urological Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); For the treatment of overactive bladder with symptoms of urge urinary incontinence, urgency, and urinary frequency, detrusor instability and frequency of micturition.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2arm_ligand_1_0.mol2 2arm 0.822581 -6.16 C[N@@H+]1[C@@]23CC[C@@]12C[C@H](C3)OC(=O)C 13
1i7z_ligand_frag_1.mol2 1i7z 0.821429 -7.16 C1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC=O 12
2pgz_ligand_frag_1.mol2 2pgz 0.821429 -7.02 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C 12
1q72_ligand_frag_1.mol2 1q72 0.821429 -6.48 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C 12
1qb9_ligand_3_6.mol2 1qb9 0.728814 -6.90 C1(CC[NH2+]CC1)O[C@@H]1CC[C@H]2[C@H]([N@@H+](C)[C@@H]3[C@@H]2CCCC3)C1 21
2iog_ligand_4_321.mol2 2iog 0.724138 -7.25 C(O[C@@H]1C[C@@H]2[NH2+]C[C@H](C)[C@H]2CC1)C 13
2iog_ligand_3_161.mol2 2iog 0.724138 -6.97 C(O[C@@H]1C[C@@H]2[NH2+]CC[C@H]2CC1)C 12
4gmc_ligand_1_1.mol2 4gmc 0.688525 -6.85 C[N@H+]1[C@@H]2CCCC[C@@H]2C[C@@H]1[C@H]1CCOC1 15
100 , 11