1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 676862
• Molecular Formular: C25H29F3N4O2
• Molecular Mass: 474.5185696
• Monoisotopic Mass: 474.22426085
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1C(F)(F)F)CCCc1cccnc1
• InChI: InChI=1S/C25H29F3N4O2/c1-2-32-23(34)31(14-6-8-19-7-5-13-29-17-19)22(33)24(32)11-15-30(16-12-24)18-20-9-3-4-10-21(20)25(26,27)28/h3-5,7,9-10,13,17H,2,6,8,11-12,14-16,18H2,1H3
• InChIKey: VWQFRPZQNMWNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-[3-(3-pyridinyl)propyl]-8-[2-(trifluoromethyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.90640885
• LogD (pH = 7.4): 2.7599182
• Log P: 3.451245
• Molar Refractivity: 123.477 cm^3
• Polarizability: 46.465588 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -5.05
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6