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

• ChemBase ID: 738171
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O3/c1-3-28-24(30)27(19-21-10-7-11-22(18-21)31-2)23(29)25(28)13-16-26(17-14-25)15-12-20-8-5-4-6-9-20/h4-11,18H,3,12-17,19H2,1-2H3
• InChIKey: RAFAUYLQWQITOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-(3-methoxybenzyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06470817
• LogD (pH = 7.4): 1.4726502
• Log P: 3.1888292
• Molar Refractivity: 121.5224 cm^3
• Polarizability: 46.944767 Å^3
• Polar Surface Area: 53.09 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: 3.18
• LOG S: -3.96
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5