1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 783657
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: N1(C(=O)CSC)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(C1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C15H21NO3S/c1-18-12-4-5-14(19-2)13(8-12)11-6-7-16(9-11)15(17)10-20-3/h4-5,8,11H,6-7,9-10H2,1-3H3
• InChIKey: QXWBZOUHRBITKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: 3-(2,5-dimethoxyphenyl)-1-[(methylthio)acetyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6198702
• LogD (pH = 7.4): 1.6198702
• Log P: 1.6198702
• Molar Refractivity: 81.7735 cm^3
• Polarizability: 31.79794 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.31
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5