1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrate hydrochloride

• ChemBase ID: 312932
• Molecular Formular: C24H33ClN2O3
• Molecular Mass: 432.98342
• Monoisotopic Mass: 432.21797061
• SMILES: C1(=O)C(C(CN1CC)CCN1CCOCC1)(c1ccccc1)c1ccccc1.Cl.O
• Canonical SMILES: CCN1CC(C(C1=O)(c1ccccc1)c1ccccc1)CCN1CCOCC1.O.Cl
• InChI: InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2
• InChIKey: ZOMBFZRWMLIDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrate hydrochloride
• IUPAC Traditional name: doxapram hydrate hydrochloride
• Synonyms: Doxapram HCl

Database IDs

• CAS Number: 7081-53-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4981233
• LogD (pH = 7.4): 3.0056586
• Log P: 3.2305923
• Molar Refractivity: 112.8508 cm^3
• Polarizability: 44.003464 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl