1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 551189
• Molecular Formular: C17H19NO2S
• Molecular Mass: 301.40326
• Monoisotopic Mass: 301.11364985
• SMILES: N1(C(=O)Cc2cscc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cc1cscc1
• InChI: InChI=1S/C17H19NO2S/c1-20-15-5-2-4-14(11-15)16-6-3-8-18(16)17(19)10-13-7-9-21-12-13/h2,4-5,7,9,11-12,16H,3,6,8,10H2,1H3
• InChIKey: JFTNLBMKYVZYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 2-(3-methoxyphenyl)-1-(3-thienylacetyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0642118
• LogD (pH = 7.4): 3.0642118
• Log P: 3.0642118
• Molar Refractivity: 84.374 cm^3
• Polarizability: 32.61156 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.06
• LOG S: -4.01
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4