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

• ChemBase ID: 600727
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(c[nH]1)C)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C23H31N5O3/c1-18-15-24-20(25-18)17-26-12-9-23(10-13-26)21(29)27(16-19-7-4-3-5-8-19)22(30)28(23)11-6-14-31-2/h3-5,7-8,15H,6,9-14,16-17H2,1-2H3,(H,24,25)
• InChIKey: WHJSGHHRLXAKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-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-benzyl-1-(3-methoxypropyl)-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-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: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7009884
• LogD (pH = 7.4): 0.6472952
• Log P: 0.800082
• Molar Refractivity: 118.3378 cm^3
• Polarizability: 45.62861 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -3.69
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 7