1-methyl-8-(4-methylpyridine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 674665
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(ccnc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C17H21N3O4/c1-11-3-6-18-10-12(11)15(22)20-7-4-17(5-8-20)13(16(23)24)9-14(21)19(17)2/h3,6,10,13H,4-5,7-9H2,1-2H3,(H,23,24)
• InChIKey: HTEYJZQDJMVFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(4-methylpyridine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-(4-methylpyridine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[(4-methylpyridin-3-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6871111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2978592
• LogD (pH = 7.4): -3.8626528
• Log P: -1.5302582
• 摩尔折射率: 86.4072 cm^3
• 极化性: 32.795475 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.33
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2