3-ethyl-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 711831
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-2-26-21(28)23(27(22(26)29)14-10-19-7-4-3-5-8-19)11-15-25(16-12-23)18-20-9-6-13-24-17-20/h3-9,13,17H,2,10-12,14-16,18H2,1H3
• InChIKey: GQPUIJHGTGBDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-ethyl-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-ethyl-1-(2-phenylethyl)-8-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49848258
• LogD (pH = 7.4): 1.2760274
• Log P: 2.1288278
• Molar Refractivity: 112.9023 cm^3
• Polarizability: 43.604618 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -3.19
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5