2-ethoxy-5-(2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 399700
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C21H24N4O4/c1-2-29-17-4-3-14(11-15(17)19(27)28)16-5-8-22-20(24-16)25-9-6-21(7-10-25)12-18(26)23-13-21/h3-5,8,11H,2,6-7,9-10,12-13H2,1H3,(H,23,26)(H,27,28)
• InChIKey: NPGVRIGZXUWJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-[2-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Log P: 1.1868131
• 摩尔折射率: 107.9935 cm^3
• 极化性: 41.806366 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.3262248
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.042904567
• LogD (pH = 7.4): -1.3987263

Provided by Chembridge

• Log P: 1.79
• LOG S: -3.62
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2