1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-2-phenylpyrrolidine

• ChemBase ID: 749156
• Molecular Formular: C19H21NO2S
• Molecular Mass: 327.44054
• Monoisotopic Mass: 327.12929992
• SMILES: N1(C(=O)c2sc(cc2)C2OCCC2)C(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H21NO2S/c21-19(18-11-10-17(23-18)16-9-5-13-22-16)20-12-4-8-15(20)14-6-2-1-3-7-14/h1-3,6-7,10-11,15-16H,4-5,8-9,12-13H2
• InChIKey: AGDWITGKGIFECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-2-phenylpyrrolidine
• IUPAC Traditional name: 1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-2-phenylpyrrolidine
• Synonyms: 2-phenyl-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.847938
• LogD (pH = 7.4): 3.847938
• Log P: 3.847938
• Molar Refractivity: 92.2059 cm^3
• Polarizability: 35.38523 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -3.91
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3