2-{[(adamantan-1-yl)(2-hydroxyethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 864752
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C12(N(Cc3c(C(=O)O)cccn3)CCO)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OCCN(C12CC3CC(C2)CC(C1)C3)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H26N2O3/c22-5-4-21(12-17-16(18(23)24)2-1-3-20-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h1-3,13-15,22H,4-12H2,(H,23,24)
• InChIKey: KWKSQLUFBQHDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(adamantan-1-yl)(2-hydroxyethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[adamantan-1-yl(2-hydroxyethyl)amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[1-adamantyl(2-hydroxyethyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.240331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8943525
• LogD (pH = 7.4): -0.9024727
• Log P: -0.89328253
• 摩尔折射率: 91.0869 cm^3
• 极化性: 35.660072 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -1.78
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6