1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 326564
• Molecular Formular: C23H31N5O4
• Molecular Mass: 441.52334
• Monoisotopic Mass: 441.2376045
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(c[nH]1)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H31N5O4/c1-17-14-24-20(25-17)16-26-9-7-23(8-10-26)21(29)27(22(30)28(23)11-12-31-2)15-18-5-4-6-19(13-18)32-3/h4-6,13-14H,7-12,15-16H2,1-3H3,(H,24,25)
• InChIKey: KEKPLYZXZSNTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010602
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9186185
• LogD (pH = 7.4): 0.4296645
• Log P: 0.582451
• Molar Refractivity: 119.9356 cm^3
• Polarizability: 46.323605 Å^3
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -3.38
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 6