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

• ChemBase编号: 317184
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H25N5O3/c1-18-11-13(10-17-18)12-20-6-4-16(5-7-20)14(22)19(2)15(23)21(16)8-9-24-3/h10-11H,4-9,12H2,1-3H3
• InChIKey: WUBMPVKNTGFIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-8-[(1-methyl-1H-pyrazol-4-yl)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): -3.1657078
• LogD (pH = 7.4): -1.3961232
• Log P: -0.6425574
• 摩尔折射率: 100.8899 cm^3
• 极化性: 34.2317 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.79
• LOG S: -0.9
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4