2-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 353912
• Molecular Formular: C15H22N2S
• Molecular Mass: 262.41358
• Monoisotopic Mass: 262.15036971
• SMILES: N12C(CN(Cc3cc(SC)ccc3)CC1)CCC2
• Canonical SMILES: CSc1cccc(c1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C15H22N2S/c1-18-15-6-2-4-13(10-15)11-16-8-9-17-7-3-5-14(17)12-16/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3
• InChIKey: DFTWTWNPGUHLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: 2-{[3-(methylsulfanyl)phenyl]methyl}-hexahydro-1H-pyrrolo[1,2-a]piperazine
• Synonyms: 2-[3-(methylthio)benzyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.56526357
• LogD (pH = 7.4): 0.59439075
• Log P: 2.8555439
• Molar Refractivity: 80.6209 cm^3
• Polarizability: 31.575903 Å^3
• Polar Surface Area: 6.48 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: 2.03
• LOG S: -1.84
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3