8-(6-methyl-2-phenylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 634344
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc(nc(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1cc(C)nc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-13-11-16(22-18(21-13)14-5-3-2-4-6-14)24-9-7-20(8-10-24)15(19(26)27)12-17(25)23-20/h2-6,11,15H,7-10,12H2,1H3,(H,23,25)(H,26,27)
• InChIKey: PJAKPZQUBXSJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methyl-2-phenylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(6-methyl-2-phenylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(6-methyl-2-phenylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9586034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23432946
• LogD (pH = 7.4): -1.2082058
• Log P: -0.19575761
• 摩尔折射率: 111.1634 cm^3
• 极化性: 38.56051 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.48
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3