1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 191295
• Molecular Formular: C21H24ClNO3
• Molecular Mass: 373.87316
• Monoisotopic Mass: 373.14447131
• SMILES: N1(CC(CC1)c1ccccc1)CCC(=O)c1cc2c(OCCO2)cc1.Cl
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)CCN1CCC(C1)c1ccccc1.Cl
• InChI: InChI=1S/C21H23NO3.ClH/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16;/h1-7,14,18H,8-13,15H2;1H
• InChIKey: QQZPGRDQMBPRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one hydrochloride

Database IDs

• PubChem SID: 164247205
• PubChem CID: 36302

CALCULATED PROPERTIES

• Acid pKa: 15.745713
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07056909
• LogD (pH = 7.4): 1.783534
• Log P: 3.0771112
• Molar Refractivity: 97.6542 cm^3
• Polarizability: 37.894012 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds