1-[3-(methylsulfanyl)propyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 459714
• Molecular Formular: C17H27N3S
• Molecular Mass: 305.48138
• Monoisotopic Mass: 305.19256888
• SMILES: N1(c2ncccc2)CCC2(N(CCCSC)CCC2)CC1
• Canonical SMILES: CSCCCN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C17H27N3S/c1-21-15-5-12-20-11-4-7-17(20)8-13-19(14-9-17)16-6-2-3-10-18-16/h2-3,6,10H,4-5,7-9,11-15H2,1H3
• InChIKey: LUCVCHCLULGMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[3-(methylsulfanyl)propyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[3-(methylthio)propyl]-8-(2-pyridinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3682367
• LogD (pH = 7.4): 0.0234953
• Log P: 2.8226833
• Molar Refractivity: 93.3622 cm^3
• Polarizability: 35.812206 Å^3
• Polar Surface Area: 19.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -3.0
• Polar Surface Area: 19.37 Å^2