(2R)-2-{4-[4-(thiophen-3-yl)benzoyl]phenoxymethyl}pyrrolidine

• ChemBase ID: 4888
• Molecular Formular: C22H21NO2S
• Molecular Mass: 363.47264
• Monoisotopic Mass: 363.12929992
• SMILES: O=C(c1ccc(c2cscc2)cc1)c1ccc(cc1)OC[C@@H]1NCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1cscc1)c1ccc(cc1)OC[C@H]1CCCN1
• InChI: InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
• InChIKey: VUWFJUJWAWMRQN-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{4-[4-(thiophen-3-yl)benzoyl]phenoxymethyl}pyrrolidine
• IUPAC Traditional name: (2R)-2-{4-[4-(thiophen-3-yl)benzoyl]phenoxymethyl}pyrrolidine
• Synonyms: {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

Database IDs

• PubChem SID: 99443708; 160968320
• PubChem CID: 44129624

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5716041
• LogD (pH = 7.4): 2.0125918
• Log P: 4.803756
• Molar Refractivity: 105.2743 cm^3
• Polarizability: 42.29241 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.78
• LOG S: -5.75
• Solubility (Water): 6.40e-04 g/l

DETAILS

DrugBank - DB07237

Drug information: experimental