3-(pyrrolidine-1-carbonyl)-3-{[4-(thiophen-2-yl)phenyl]methyl}pyrrolidine hydrochloride

• ChemBase ID: 62181
• Molecular Formular: C20H25ClN2OS
• Molecular Mass: 376.9433
• Monoisotopic Mass: 376.13761211
• SMILES: C1(C(=O)N2CCCC2)(Cc2ccc(c3sccc3)cc2)CNCC1.Cl
• Canonical SMILES: O=C(C1(CNCC1)Cc1ccc(cc1)c1cccs1)N1CCCC1.Cl
• InChI: InChI=1S/C20H24N2OS.ClH/c23-19(22-11-1-2-12-22)20(9-10-21-15-20)14-16-5-7-17(8-6-16)18-4-3-13-24-18;/h3-8,13,21H,1-2,9-12,14-15H2;1H
• InChIKey: MFBSAAKSNHJHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-3-{[4-(thiophen-2-yl)phenyl]methyl}pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-3-{[4-(thiophen-2-yl)phenyl]methyl}pyrrolidine hydrochloride
• Synonyms: Pyrrolidin-1-yl-[3-(4-thiophen-2-yl-benzyl)-pyrrolidin-3-yl]-methanone hydrochloride

Database IDs

• MDL Number: MFCD21605820
• PubChem SID: 162027920
• PubChem CID: 71298568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03533521
• LogD (pH = 7.4): 0.41330022
• Log P: 3.1965382
• Molar Refractivity: 98.7 cm^3
• Polarizability: 39.64376 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false