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

• ChemBase ID: 767705
• Molecular Formular: C25H29F3N4O2
• Molecular Mass: 474.5185696
• Monoisotopic Mass: 474.22426085
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cc(C(F)(F)F)ccc1)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(Cc1cccc(c1)C(F)(F)F)C)Cc1ccccn1
• InChI: InChI=1S/C25H29F3N4O2/c1-3-32-23(34)31(17-21-9-4-5-12-29-21)22(33)24(32)10-13-30(14-11-24)18(2)15-19-7-6-8-20(16-19)25(26,27)28/h4-9,12,16,18H,3,10-11,13-15,17H2,1-2H3
• InChIKey: OVFCICFHOQONRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23350862
• LogD (pH = 7.4): 1.7870072
• Log P: 3.5047233
• Molar Refractivity: 122.7726 cm^3
• Polarizability: 46.39382 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.88
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5