2-(2-hydroxyethyl)-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 645819
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCO)CC2)ccnc1SC
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2ccnc(n2)SC)CCC1=O
• InChI: InChI=1S/C16H24N4O2S/c1-23-15-17-7-3-13(18-15)19-8-5-16(6-9-19)4-2-14(22)20(12-16)10-11-21/h3,7,21H,2,4-6,8-12H2,1H3
• InChIKey: BIJQYCLCOZCSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[2-(methylthio)pyrimidin-4-yl]-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): 0.94217986
• LogD (pH = 7.4): 1.2477728
• Log P: 1.2536813
• 摩尔折射率: 93.6237 cm^3
• 极化性: 35.244766 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: 1.02
• LOG S: -2.52
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4