8-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 616538
• 分子式: C14H17ClN4O4
• 平均质量: 340.76218
• 单一同位素质量: 340.09383272
• SMILES: c1(c(c(nc(n1)C)O)Cl)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc(C)nc(c1Cl)O)C(=O)O
• InChI: InChI=1S/C14H17ClN4O4/c1-7-16-11(10(15)12(21)17-7)19-4-2-14(3-5-19)8(13(22)23)6-9(20)18-14/h8H,2-6H2,1H3,(H,18,20)(H,22,23)(H,16,17,21)
• InChIKey: RWOQZTNIHYTPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4496415
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2461798
• LogD (pH = 7.4): -2.6324546
• Log P: 0.64741796
• 摩尔折射率: 82.8844 cm^3
• 极化性: 31.040062 Å^3
• 极化表面积: 115.65 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: 6
• 质子供体: 3
• Log P: -0.99
• LOG S: -2.15
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 2