2-ethyl-9-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 564023
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)c1cnc(nc1)SC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cnc(nc2)SC)CCC1=O
• InChI: InChI=1S/C17H24N4O2S/c1-3-20-12-17(5-4-14(20)22)6-8-21(9-7-17)15(23)13-10-18-16(24-2)19-11-13/h10-11H,3-9,12H2,1-2H3
• InChIKey: OTYZGOQQTGMGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-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): 0.89607924
• LogD (pH = 7.4): 0.8960823
• Log P: 0.89608234
• 摩尔折射率: 96.2097 cm^3
• 极化性: 36.330597 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.17
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3