1-(1H-imidazol-4-ylmethyl)-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 601001
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: N1(C2(CCN(c3ncccn3)CC2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: c1cnc(nc1)N1CCC2(CC1)CCCN2Cc1c[nH]cn1
• InChI: InChI=1S/C16H22N6/c1-3-16(22(8-1)12-14-11-17-13-20-14)4-9-21(10-5-16)15-18-6-2-7-19-15/h2,6-7,11,13H,1,3-5,8-10,12H2,(H,17,20)
• InChIKey: VAUDHLDQSUMRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6725065
• LogD (pH = 7.4): -0.034997735
• Log P: 0.88041264
• Molar Refractivity: 87.0238 cm^3
• Polarizability: 32.72754 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -1.37
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3