(2H5)ethylbis(3-phenylpropyl)amine; 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 159748
• Molecular Formular: C26H35NO7
• Molecular Mass: 473.5586
• Monoisotopic Mass: 473.24135247
• SMILES: c1cccc(c1)CCCN(CCCc1ccccc1)CC.C(C(CC(=O)O)(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN(CCCc1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: RYHCACJBKCOBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethylbis(3-phenylpropyl)amine; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: (^2H₅)ethylbis(3-phenylpropyl)amine; citro
• Synonyms: N-(Ethyl-d5)-N-(3-phenylpropyl)benzenepropanamine 2-Hydroxy-1,2,3-propanetricarboxylate; N-(Ethyl-d5)-3,3'-diphenyldipropylamine Citrate; Antispasmin-d5; Calmabel-d5; Gamatran-d5; NSC 35459-d5; Profenine-d5; Prophelan-d5; Proverine-d5; Spacolin-d5; Spasmaverine-d5; Spasmonal-d5; Alverine-d5 Citrate

Database IDs

• PubChem SID: 162253883
• PubChem CID: 46780131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.976472
• LogD (pH = 7.4): 2.54984
• Log P: 5.4623833
• Molar Refractivity: 92.6739 cm^3
• Polarizability: 36.165768 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A575782

A labelled adrenergic-β3 receptor agonist. Antispasmodic.

REFERENCES

• Stuhner, et al.: Arch. Pharm., 287, 139 (1954)
• Salim, E.F., et al.: J. Pharm. Sci., et al.: 56, 1162 (1954)
• Tudor, G.J., et al.: Br. J. Clin. Pract., 40, 276 (1954)