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

• ChemBase编号: 687606
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-3-13-10-12(4-7-19-13)16(23)21-8-5-18(6-9-21)14(17(24)25)11-15(22)20(18)2/h4,7,10,14H,3,5-6,8-9,11H2,1-2H3,(H,24,25)
• InChIKey: QTQXIMGZBWIFNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5464225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0235817
• LogD (pH = 7.4): -3.5843132
• Log P: -0.9642953
• 摩尔折射率: 90.5844 cm^3
• 极化性: 34.62422 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.8
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3