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

• ChemBase编号: 488573
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: n1c(N2CCC3(CC(=O)NC3)CC2)cc(nc1SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C14H20N4OS/c1-10-7-11(17-13(16-10)20-2)18-5-3-14(4-6-18)8-12(19)15-9-14/h7H,3-6,8-9H2,1-2H3,(H,15,19)
• InChIKey: BTUPXUHREVMWLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.863359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5938019
• LogD (pH = 7.4): 1.3759195
• Log P: 1.4069088
• 摩尔折射率: 82.4252 cm^3
• 极化性: 30.852528 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.94
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2