6-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid

• ChemBase编号: 835175
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)O)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2ccc(cn2)C(=O)O)CCC1=O
• InChI: InChI=1S/C17H23N3O3/c1-2-19-12-17(6-5-15(19)21)7-9-20(10-8-17)14-4-3-13(11-18-14)16(22)23/h3-4,11H,2,5-10,12H2,1H3,(H,22,23)
• InChIKey: NFRAVWQHAFQTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid
• 别名: 6-(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9786341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3588993
• LogD (pH = 7.4): -1.3137351
• Log P: -0.30479875
• 摩尔折射率: 87.8101 cm^3
• 极化性: 32.936333 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.71
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3