2-[(3,3-diethylpyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid

• ChemBase编号: 769608
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(c(CN2CC(CC2)(CC)CC)nccc1)C(=O)O
• Canonical SMILES: CCC1(CC)CCN(C1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C15H22N2O2/c1-3-15(4-2)7-9-17(11-15)10-13-12(14(18)19)6-5-8-16-13/h5-6,8H,3-4,7,9-11H2,1-2H3,(H,18,19)
• InChIKey: JVGFHFYRXJAUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,3-diethylpyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3,3-diethylpyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid
• 别名: 2-[(3,3-diethylpyrrolidin-1-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1157312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25528264
• LogD (pH = 7.4): -0.28043216
• Log P: -0.25503042
• 摩尔折射率: 74.7905 cm^3
• 极化性: 29.122608 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.79
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5