2-(dimethylamino)-2-phenyl(3,3,4,4,4-2H5)butyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 179166
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: c1(c(c(cc(c1)C(=O)OCC(c1ccccc1)(N(C)C)CC)OC)OC)OC
• Canonical SMILES: CCC(c1ccccc1)(N(C)C)COC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
• InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-phenyl(3,3,4,4,4-^2H₅)butyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 2-(dimethylamino)-2-phenyl(3,3,4,4,4-^2H₅)butyl 3,4,5-trimethoxybenzoate
• Synonyms: 3,4,5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl-d5 Ester; TM-906-d5; Cerekinon-d5; Debridat-d5; Digerent-d5; Modulon-d5; Polibutin-d5; Spabucol-d5; Transacalm-d5; Trimebutine-d5

Database IDs

• CAS Number: 1189928-38-8
• PubChem SID: 164235076
• PubChem CID: 46783189

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0457101
• LogD (pH = 7.4): 2.733307
• Log P: 4.1096926
• Molar Refractivity: 108.937 cm^3
• Polarizability: 42.628357 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 122-124°C

DETAILS

Toronto Research Chemicals - T795607

Opioid receptor agonist. Antispasmodic.

REFERENCES

• Delvaux, M., et al.: J. Int. Med. Res., 25, 225 (1997)
• Lavit, M., et al.: Arzneim.-Forsch., 50, 640 (1997)