2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 537097
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cn1cccnc1=O
• InChI: InChI=1S/C17H24N4O3/c1-13(2)21-9-3-5-17(15(21)23)6-10-20(12-17)14(22)11-19-8-4-7-18-16(19)24/h4,7-8,13H,3,5-6,9-12H2,1-2H3
• InChIKey: IZWNIEVWMIENRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[2-(2-oxopyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.227009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57904613
• LogD (pH = 7.4): -0.57904553
• Log P: -0.57904553
• 摩尔折射率: 89.456 cm^3
• 极化性: 34.018707 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: -0.13
• LOG S: -2.82
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3