2-ethyl-8-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 744984
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CC)CC2)cc(nc1SC)C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)c1cc(C)nc(n1)SC
• InChI: InChI=1S/C16H24N4OS/c1-4-19-11-16(10-14(19)21)5-7-20(8-6-16)13-9-12(2)17-15(18-13)22-3/h9H,4-8,10-11H2,1-3H3
• InChIKey: WCORUVLMWQEYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[6-methyl-2-(methylthio)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1742858
• LogD (pH = 7.4): 1.9564036
• Log P: 1.9873928
• 摩尔折射率: 92.0705 cm^3
• 极化性: 34.52803 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: 2.29
• LOG S: -3.49
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3