1-(2-methoxyethyl)-3-methyl-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 697000
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)C
• InChI: InChI=1S/C17H24N4O3/c1-19-15(22)17(21(16(19)23)11-12-24-2)5-9-20(10-6-17)13-14-3-7-18-8-4-14/h3-4,7-8H,5-6,9-13H2,1-2H3
• InChIKey: VMMSJBDDFFBBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-8-(4-pyridinylmethyl)-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): -2.9963114
• LogD (pH = 7.4): -1.2213359
• Log P: -0.28808987
• 摩尔折射率: 89.8296 cm^3
• 极化性: 34.73149 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -0.55
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4