Details of the Drug

General Information of Drug (ID: DMN5AE8)

Drug Name

PSEUDOCOCAINE

Synonyms

UNII-277EEP3RJA; 478-73-9; 277EEP3RJA; d-phi-Cocaine; (R)-Pseudococaine; 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R-(2-endo,3-exo))-; 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(2-endo,3-exo)]-; AC1LD8EU; Pseudococaine (6CI,7CI); SCHEMBL26608; 2alpha-Carbomethoxy-3beta-benzoyloxytropane; methyl (1S,3S,4S,5R)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

303.35

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H21NO4
IUPAC Name: methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Canonical SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15-/m0/s1
InChIKey: ZPUCINDJVBIVPJ-XGUBFFRZSA-N