2-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 407931
• Molecular Formular: C20H26N4S
• Molecular Mass: 354.51224
• Monoisotopic Mass: 354.18781785
• SMILES: c1(ncc(CN2CC3(CC2)CCNCC3)cn1)SCc1ccccc1
• Canonical SMILES: N1CCC2(CC1)CCN(C2)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H26N4S/c1-2-4-17(5-3-1)15-25-19-22-12-18(13-23-19)14-24-11-8-20(16-24)6-9-21-10-7-20/h1-5,12-13,21H,6-11,14-16H2
• InChIKey: DMAJTUAADPHZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane
• Synonyms: 2-{[2-(benzylthio)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8752246
• LogD (pH = 7.4): -0.6269568
• Log P: 2.9276574
• Molar Refractivity: 106.2726 cm^3
• Polarizability: 41.24 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: 2.72
• LOG S: -3.1
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5