2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxylic acid

• ChemBase编号: 650772
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: C12(C(=O)N(CCC2)C)CN(c2c(C(=O)O)cccn2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1ncccc1C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-17-8-3-5-15(14(17)21)6-9-18(10-15)12-11(13(19)20)4-2-7-16-12/h2,4,7H,3,5-6,8-10H2,1H3,(H,19,20)
• InChIKey: WGGCCLDHXURZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxylic acid
• 别名: 2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4411337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5995938
• LogD (pH = 7.4): -1.4375618
• Log P: -0.55949634
• 摩尔折射率: 78.5123 cm^3
• 极化性: 29.272743 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.69
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2