3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 723327
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccco1)/C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H31N3O3/c1-3-28-25(31)29(22-16-20-7-4-5-8-21(20)17-22)24(30)26(28)10-12-27(13-11-26)18-19(2)15-23-9-6-14-32-23/h4-9,14-15,22H,3,10-13,16-18H2,1-2H3/b19-15+
• InChIKey: JNERASLEYWFTNH-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.758904
• LogD (pH = 7.4): 2.5325527
• Log P: 3.3596795
• Molar Refractivity: 125.0305 cm^3
• Polarizability: 47.84031 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -5.46
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 4