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

• ChemBase ID: 864654
• Molecular Formular: C21H28F3N5
• Molecular Mass: 407.4757296
• Monoisotopic Mass: 407.22968058
• SMILES: c1(c(nn(c1)CC)C)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C21H28F3N5/c1-3-29-15-17(16(2)26-29)14-28-10-4-7-20(28)8-11-27(12-9-20)19-6-5-18(13-25-19)21(22,23)24/h5-6,13,15H,3-4,7-12,14H2,1-2H3
• InChIKey: HRNRNDNEGXNYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(1-ethyl-3-methyl-1H-pyrazol-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): -0.052774183
• LogD (pH = 7.4): 1.5917199
• Log P: 3.3328068
• Molar Refractivity: 120.3547 cm^3
• Polarizability: 39.985363 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.92
• LOG S: -4.51
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5