1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase ID: 508575
• Molecular Formular: C22H28F3N5
• Molecular Mass: 419.4864296
• Monoisotopic Mass: 419.22968058
• SMILES: C(c1cnc(N2CCC3(N(Cc4cnc(nc4)C(C)C)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: CC(c1ncc(cn1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C22H28F3N5/c1-16(2)20-27-12-17(13-28-20)15-30-9-3-6-21(30)7-10-29(11-8-21)19-5-4-18(14-26-19)22(23,24)25/h4-5,12-14,16H,3,6-11,15H2,1-2H3
• InChIKey: KJHAZZMBUJFPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(2-isopropylpyrimidin-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(2-isopropyl-5-pyrimidinyl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Polarizability: 41.45587 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0205406
• LogD (pH = 7.4): 2.9026892
• Log P: 4.1539245
• Molar Refractivity: 112.6013 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -4.32