8-[2-(4-acetylphenoxy)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 509125
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)COc1ccc(C(=O)C)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H24N2O6/c1-13(23)14-3-5-15(6-4-14)28-12-18(25)22-9-7-20(8-10-22)16(19(26)27)11-17(24)21(20)2/h3-6,16H,7-12H2,1-2H3,(H,26,27)
• InChIKey: YLENJOZGUZTHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.982039
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2519972
• LogD (pH = 7.4): -3.894544
• Log P: -0.725261
• 摩尔折射率: 99.2173 cm^3
• 极化性: 38.413097 Å^3
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.56
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 5