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

• ChemBase编号: 444151
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-18-13-9-11(3-6-19-13)15(23)21-7-4-17(5-8-21)12(16(24)25)10-14(22)20(17)2/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,18,19)(H,24,25)
• InChIKey: FOMPYXCPEUUDLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7831383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7849338
• LogD (pH = 7.4): -4.3083615
• Log P: -2.2621293
• 摩尔折射率: 91.8733 cm^3
• 极化性: 34.031033 Å^3
• 极化表面积: 102.84 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: 2
• Log P: -0.56
• LOG S: -2.56
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3