1-{4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 412687
• Molecular Formular: C18H19NO2S
• Molecular Mass: 313.41396
• Monoisotopic Mass: 313.11364985
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H19NO2S/c1-12-6-3-4-7-15(12)16-8-5-9-19(16)18(21)14-10-17(13(2)20)22-11-14/h3-4,6-7,10-11,16H,5,8-9H2,1-2H3
• InChIKey: ZVAQDRIDQGGWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763204
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4452262
• LogD (pH = 7.4): 3.4452262
• Log P: 3.4452262
• Molar Refractivity: 89.0875 cm^3
• Polarizability: 33.569572 Å^3
• Polar Surface Area: 37.38 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: 2.65
• LOG S: -3.75
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3