2-ethyl-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 607823
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCC1=O)CCN(CC2)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C19H30N4O/c1-5-16-14(3)20-15(4)21-18(16)23-11-9-19(10-12-23)8-7-17(24)22(6-2)13-19/h5-13H2,1-4H3
• InChIKey: HKNBANKYLXIYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-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): 1.5707871
• LogD (pH = 7.4): 2.7349184
• Log P: 2.8220344
• 摩尔折射率: 98.2332 cm^3
• 极化性: 36.81617 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3