3-(2,3-dimethoxyphenyl)-1-[3-(methylsulfanyl)propyl]pyrrolidine

• ChemBase ID: 486129
• Molecular Formular: C16H25NO2S
• Molecular Mass: 295.4402
• Monoisotopic Mass: 295.16060005
• SMILES: c1(c(c(OC)ccc1)OC)C1CN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(C1)c1cccc(c1OC)OC
• InChI: InChI=1S/C16H25NO2S/c1-18-15-7-4-6-14(16(15)19-2)13-8-10-17(12-13)9-5-11-20-3/h4,6-7,13H,5,8-12H2,1-3H3
• InChIKey: QJSRFEJYEHGLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethoxyphenyl)-1-[3-(methylsulfanyl)propyl]pyrrolidine
• IUPAC Traditional name: 3-(2,3-dimethoxyphenyl)-1-[3-(methylsulfanyl)propyl]pyrrolidine
• Synonyms: 3-(2,3-dimethoxyphenyl)-1-[3-(methylthio)propyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.48552713
• LogD (pH = 7.4): 1.0265381
• Log P: 2.7876375
• Molar Refractivity: 86.8594 cm^3
• Polarizability: 33.880672 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -2.88
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7