2-(3-methoxypropyl)-9-(2-methyl-6-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 740541
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)CCCOC
• InChI: InChI=1S/C21H34N4O2/c1-4-6-18-15-19(23-17(2)22-18)24-12-9-21(10-13-24)8-7-20(26)25(16-21)11-5-14-27-3/h15H,4-14,16H2,1-3H3
• InChIKey: HTGNBQWNXYVRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-(2-methyl-6-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-(2-methyl-6-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-(2-methyl-6-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.271129
• LogD (pH = 7.4): 2.4758441
• Log P: 2.5754027
• 摩尔折射率: 108.9792 cm^3
• 极化性: 41.272392 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.93
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7