1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase ID: 465424
• Molecular Formular: C19H23F3N4O
• Molecular Mass: 380.4073296
• Monoisotopic Mass: 380.18239604
• SMILES: n1c(CN2C3(CCN(c4ncc(C(F)(F)F)cc4)CC3)CCC2)coc1C
• Canonical SMILES: Cc1occ(n1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-14-24-16(13-27-14)12-26-8-2-5-18(26)6-9-25(10-7-18)17-4-3-15(11-23-17)19(20,21)22/h3-4,11,13H,2,5-10,12H2,1H3
• InChIKey: RNYIDOSOWFLPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(2-methyl-1,3-oxazol-4-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): -0.04077899
• LogD (pH = 7.4): 1.8438466
• Log P: 2.5631967
• Molar Refractivity: 96.7391 cm^3
• Polarizability: 35.63955 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.47
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4