8-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 761845
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cn2c(C)cc(nc2=O)C)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-4-21-12-19(8-6-16(21)24)7-5-9-22(13-19)17(25)11-23-15(3)10-14(2)20-18(23)26/h10H,4-9,11-13H2,1-3H3
• InChIKey: ISHQQBBHLKGBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.222105
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4489313
• LogD (pH = 7.4): -0.44893098
• Log P: -0.44893098
• 摩尔折射率: 99.728 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 73.29 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: 0.26
• LOG S: -3.36
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3