2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 342271
• Molecular Formular: C19H18FNO3
• Molecular Mass: 327.3495232
• Monoisotopic Mass: 327.12707166
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18FNO3/c20-16-4-2-1-3-15(16)14-7-8-21(11-14)19(22)10-13-5-6-17-18(9-13)24-12-23-17/h1-6,9,14H,7-8,10-12H2
• InChIKey: QHIDEIRWALAZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-3-(2-fluorophenyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9219134
• LogD (pH = 7.4): 2.9219134
• Log P: 2.9219134
• Molar Refractivity: 87.0721 cm^3
• Polarizability: 33.586025 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.48
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3