3-methyl-8-[2-(methylsulfanyl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 826849
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ncc1)SC)CCC2)C
• Canonical SMILES: CSc1nccc(n1)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C14H20N4O2S/c1-17-10-14(20-13(17)19)5-3-8-18(9-6-14)11-4-7-15-12(16-11)21-2/h4,7H,3,5-6,8-10H2,1-2H3
• InChIKey: LQMOVBKGGUMVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(methylsulfanyl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[2-(methylsulfanyl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[2-(methylthio)-4-pyrimidinyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8906395
• LogD (pH = 7.4): 2.1959379
• Log P: 2.201838
• 摩尔折射率: 84.0804 cm^3
• 极化性: 31.646286 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.94
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2