[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl){[2-(methylsulfanyl)phenyl]methyl}amine

• ChemBase ID: 326589
• Molecular Formular: C16H26N2S
• Molecular Mass: 278.45604
• Monoisotopic Mass: 278.18166984
• SMILES: C1(CN(CC1)C)(CN(Cc1c(SC)cccc1)C)C
• Canonical SMILES: CSc1ccccc1CN(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C16H26N2S/c1-16(9-10-17(2)12-16)13-18(3)11-14-7-5-6-8-15(14)19-4/h5-8H,9-13H2,1-4H3
• InChIKey: KBKIWYOFCSCPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethylpyrrolidin-3-yl)methyl](methyl){[2-(methylsulfanyl)phenyl]methyl}amine
• IUPAC Traditional name: [(1,3-dimethylpyrrolidin-3-yl)methyl](methyl){[2-(methylsulfanyl)phenyl]methyl}amine
• Synonyms: 1-(1,3-dimethylpyrrolidin-3-yl)-N-methyl-N-[2-(methylthio)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0176911
• LogD (pH = 7.4): 0.66157216
• Log P: 3.1196063
• Molar Refractivity: 87.2718 cm^3
• Polarizability: 34.16419 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -3.02
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5