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

• ChemBase ID: 464250
• Molecular Formular: C24H33N5O4
• Molecular Mass: 455.54992
• Monoisotopic Mass: 455.25325456
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(c[nH]1)C)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cc(n1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H33N5O4/c1-18-15-25-21(26-18)17-27-12-9-24(10-13-27)22(30)28(23(31)29(24)11-4-14-32-2)16-19-5-7-20(33-3)8-6-19/h5-8,15H,4,9-14,16-17H2,1-3H3,(H,25,26)
• InChIKey: XQEJBUUCSKUOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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): -0.8586597
• LogD (pH = 7.4): 0.48962393
• Log P: 0.64241076
• Molar Refractivity: 124.801 cm^3
• Polarizability: 48.15976 Å^3
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -3.53
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 7