3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 320181
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc(ccc1)C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(n1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-3-28-24(31)29(22-15-19-8-4-5-9-20(19)16-22)23(30)25(28)11-13-27(14-12-25)17-21-10-6-7-18(2)26-21/h4-10,22H,3,11-17H2,1-2H3
• InChIKey: WSSRVUCPEPCNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3990831
• LogD (pH = 7.4): 2.0566752
• Log P: 2.4413254
• Molar Refractivity: 119.9514 cm^3
• Polarizability: 46.480576 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -4.72
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3