6-[(1-methylpyrrolidin-3-yl)carbamoyl]pyridine-2-carboxylic acid

• ChemBase编号: 249080
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: n1c(C(=O)NC2CN(CC2)C)cccc1C(=O)O
• Canonical SMILES: CN1CCC(C1)NC(=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H15N3O3/c1-15-6-5-8(7-15)13-11(16)9-3-2-4-10(14-9)12(17)18/h2-4,8H,5-7H2,1H3,(H,13,16)(H,17,18)
• InChIKey: BUAIQHJQMRAKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-methylpyrrolidin-3-yl)carbamoyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(1-methylpyrrolidin-3-yl)carbamoyl]pyridine-2-carboxylic acid
• 别名: 6-[(1-methylpyrrolidin-3-yl)carbamoyl]pyridine-2-carboxylic acid

登记号

• MDL号: MFCD16177630
• PubChem SID: 164304990
• PubChem CID: 61464966

理论计算性质

• Acid pKa: 3.529186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4985683
• LogD (pH = 7.4): -2.5954754
• Log P: -2.4992013
• 摩尔折射率: 64.9741 cm^3
• 极化性: 24.669134 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.27

产品相关信息

• 纯度: 95%