2-[3-(methylsulfanyl)propyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 352007
• Molecular Formular: C12H24N2S
• Molecular Mass: 228.39736
• Monoisotopic Mass: 228.16601978
• SMILES: N1(CC2(CC1)CCNCC2)CCCSC
• Canonical SMILES: CSCCCN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C12H24N2S/c1-15-10-2-8-14-9-5-12(11-14)3-6-13-7-4-12/h13H,2-11H2,1H3
• InChIKey: PSQKHEQLYMSQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methylsulfanyl)propyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[3-(methylsulfanyl)propyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[3-(methylthio)propyl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.4996076
• LogD (pH = 7.4): -4.291932
• Log P: 1.2072327
• Molar Refractivity: 69.4663 cm^3
• Polarizability: 27.506338 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.85
• LOG S: -1.44
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4