7-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 722970
• Molecular Formular: C16H26N4S
• Molecular Mass: 306.46944
• Monoisotopic Mass: 306.18781785
• SMILES: c1(ncc(CN2CC3(CNCC3)CCC2)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCC2(C1)CNCC2
• InChI: InChI=1S/C16H26N4S/c1-2-8-21-15-18-9-14(10-19-15)11-20-7-3-4-16(13-20)5-6-17-12-16/h9-10,17H,2-8,11-13H2,1H3
• InChIKey: PJEGYXQYWFBKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-{[2-(propylthio)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8583776
• LogD (pH = 7.4): -0.93671685
• Log P: 2.2384222
• Molar Refractivity: 90.7786 cm^3
• Polarizability: 35.31243 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: 1.97
• LOG S: -2.11
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5