4-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carboxylic acid

• ChemBase编号: 616907
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(C(=O)O)ncc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C16H21N3O3/c1-2-18-11-16(10-14(18)20)4-7-19(8-5-16)12-3-6-17-13(9-12)15(21)22/h3,6,9H,2,4-5,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: QONJBEOEUJYNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 4-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carboxylic acid
• 别名: 4-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1928487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97611964
• LogD (pH = 7.4): -0.99218845
• Log P: -0.9766679
• 摩尔折射率: 82.5236 cm^3
• 极化性: 31.105295 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: 0.52
• LOG S: -1.86
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3