9-ethyl-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 320206
• Molecular Formular: C18H25F3N4O
• Molecular Mass: 370.4125096
• Monoisotopic Mass: 370.1980461
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O/c1-3-24-9-7-17(6-4-16(24)26)13-25(11-10-23(17)2)15-12-14(5-8-22-15)18(19,20)21/h5,8,12H,3-4,6-7,9-11,13H2,1-2H3
• InChIKey: UTOCXDLNRHCNOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-ethyl-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-ethyl-1-methyl-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6613756
• LogD (pH = 7.4): 1.1958861
• Log P: 2.0558882
• Molar Refractivity: 95.0264 cm^3
• Polarizability: 35.025642 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -4.44
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3