1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 315099
• Molecular Formular: C23H33F3N4O2
• Molecular Mass: 454.5289296
• Monoisotopic Mass: 454.25556098
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(CC(F)(F)F)C)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C(CC(F)(F)F)C)CCCc1cccnc1)C
• InChI: InChI=1S/C23H33F3N4O2/c1-17(2)16-30-21(32)29(11-5-7-19-6-4-10-27-15-19)20(31)22(30)8-12-28(13-9-22)18(3)14-23(24,25)26/h4,6,10,15,17-18H,5,7-9,11-14,16H2,1-3H3
• InChIKey: XFEBZWXWTPRING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-isobutyl-3-[3-(3-pyridinyl)propyl]-8-(3,3,3-trifluoro-1-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17081405
• LogD (pH = 7.4): 2.0513682
• Log P: 3.078404
• Molar Refractivity: 116.207 cm^3
• Polarizability: 44.29261 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -4.42
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7