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

• ChemBase ID: 709020
• Molecular Formular: C20H28N4S
• Molecular Mass: 356.52812
• Monoisotopic Mass: 356.20346792
• SMILES: n1c(N2CCC3(N(CCCSC)CCC3)CC2)cnc2c1cccc2
• Canonical SMILES: CSCCCN1CCCC21CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H28N4S/c1-25-15-5-12-24-11-4-8-20(24)9-13-23(14-10-20)19-16-21-17-6-2-3-7-18(17)22-19/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: QYDHVAOOLKOOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[3-(methylsulfanyl)propyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 2-{1-[3-(methylthio)propyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10812305
• LogD (pH = 7.4): 0.6574542
• Log P: 3.3661883
• Molar Refractivity: 106.9115 cm^3
• Polarizability: 42.462128 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -3.24
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5