2-ethyl-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 704418
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c(c(nc(n1)C)C)C)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)c2nc(C)nc(c2C)C)CCC1=O
• InChI: InChI=1S/C18H28N4O/c1-5-21-11-18(9-7-16(21)23)8-6-10-22(12-18)17-13(2)14(3)19-15(4)20-17/h5-12H2,1-4H3
• InChIKey: MDSLLEVPJRMFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-(2,5,6-trimethyl-4-pyrimidinyl)-2,8-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): 1.2680433
• LogD (pH = 7.4): 2.454847
• Log P: 2.5477347
• 摩尔折射率: 93.4782 cm^3
• 极化性: 34.97646 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2