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

• ChemBase编号: 507208
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)CC)C)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)CC)C
• InChI: InChI=1S/C24H33N5O3/c1-5-28-17-20(18(2)25-28)16-27-14-11-24(12-15-27)22(30)26(3)23(31)29(24)13-10-19-6-8-21(32-4)9-7-19/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: ZJMQXGATALZNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.92582476
• LogD (pH = 7.4): 0.8479695
• Log P: 1.7480593
• 摩尔折射率: 135.0173 cm^3
• 极化性: 47.360813 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.88
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5