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编号: 464250
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8586597
• LogD (pH = 7.4): 0.48962393
• Log P: 0.64241076
• 摩尔折射率: 124.801 cm^3
• 极化性: 48.15976 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.53
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7