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

• ChemBase ID: 408057
• Molecular Formular: C25H29F3N4O2
• Molecular Mass: 474.5185696
• Monoisotopic Mass: 474.22426085
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(C(F)(F)F)ccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)C(F)(F)F)CCCc1cccnc1
• InChI: InChI=1S/C25H29F3N4O2/c1-2-32-23(34)31(13-5-8-19-7-4-12-29-17-19)22(33)24(32)10-14-30(15-11-24)18-20-6-3-9-21(16-20)25(26,27)28/h3-4,6-7,9,12,16-17H,2,5,8,10-11,13-15,18H2,1H3
• InChIKey: AHVSSAAZVULFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[3-(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-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-[3-(3-pyridinyl)propyl]-8-[3-(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): 1.0426825
• LogD (pH = 7.4): 2.8733358
• Log P: 3.451245
• Molar Refractivity: 123.477 cm^3
• Polarizability: 46.46558 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: -5.47
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6