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

• ChemBase编号: 791939
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCC1=O)CCN(CC2)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C19H30N4O2/c1-4-16-14(2)20-15(3)21-18(16)22-9-7-19(8-10-22)6-5-17(25)23(13-19)11-12-24/h24H,4-13H2,1-3H3
• InChIKey: AWXYRANPTIZKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52881837
• LogD (pH = 7.4): 1.693186
• Log P: 1.7803051
• 摩尔折射率: 99.7769 cm^3
• 极化性: 37.44782 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.93
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4