3-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 353652
• Molecular Formular: C17H28N4S
• Molecular Mass: 320.49602
• Monoisotopic Mass: 320.20346792
• SMILES: c1(ncc(CN2CCC3(CC2)CCNCC3)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H28N4S/c1-2-11-22-16-19-12-15(13-20-16)14-21-9-5-17(6-10-21)3-7-18-8-4-17/h12-13,18H,2-11,14H2,1H3
• InChIKey: HQLAGJZMXCGWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-{[2-(propylthio)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7202446
• LogD (pH = 7.4): -1.4928272
• Log P: 2.3711758
• Molar Refractivity: 95.6876 cm^3
• Polarizability: 37.156635 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -2.43
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5