8-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 615532
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(ncc(CN2CCC3(CC(=O)NC3)CC2)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C16H24N4OS/c1-2-7-22-15-17-9-13(10-18-15)11-20-5-3-16(4-6-20)8-14(21)19-12-16/h9-10H,2-8,11-12H2,1H3,(H,19,21)
• InChIKey: INOZMILZDAFGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(propylthio)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.94383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6918717
• LogD (pH = 7.4): 0.9414458
• Log P: 1.2899864
• 摩尔折射率: 90.9561 cm^3
• 极化性: 34.989307 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5