8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 378275
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cnc(N(C)C)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc(nc1)N(C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-20(2)14-4-3-12(10-18-14)11-21-7-5-17(6-8-21)13(16(23)24)9-15(22)19-17/h3-4,10,13H,5-9,11H2,1-2H3,(H,19,22)(H,23,24)
• InChIKey: UMCUUSPUESEKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.610792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.789065
• LogD (pH = 7.4): -2.8229806
• Log P: -2.7687385
• 摩尔折射率: 90.8823 cm^3
• 极化性: 34.488052 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.47
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4