1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase ID: 537976
• Molecular Formular: C19H24F3N5
• Molecular Mass: 379.4225696
• Monoisotopic Mass: 379.19838045
• SMILES: c1(n(ccn1)C)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N5/c1-25-12-8-23-17(25)14-27-9-2-5-18(27)6-10-26(11-7-18)16-4-3-15(13-24-16)19(20,21)22/h3-4,8,12-13H,2,5-7,9-11,14H2,1H3
• InChIKey: PHEFZVKJSBTAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.051662467
• LogD (pH = 7.4): 1.8403453
• Log P: 2.5951412
• Molar Refractivity: 99.2897 cm^3
• Polarizability: 36.41752 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -3.81
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4