9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 518858
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1)C
• InChI: InChI=1S/C24H32N4O/c1-3-21-17-25-19(2)26-23(21)27-15-12-24(13-16-27)11-9-22(29)28(18-24)14-10-20-7-5-4-6-8-20/h4-8,17H,3,9-16,18H2,1-2H3
• InChIKey: ASUORMPUKXWRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6066108
• LogD (pH = 7.4): 4.2516074
• Log P: 4.2716627
• 摩尔折射率: 118.2607 cm^3
• 极化性: 44.650246 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.28
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5